ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35637687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-N-isobutyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-fluorobenzoyl)-N-isobu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	6.06	-10.23	1	5	0	59	362.445	4	↓ MOL2 SDF SMILES Flexibase

35637688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-N-isobutyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-fluorobenzoyl)-N-isobu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	5.94	-10.27	1	5	0	59	362.445	4	↓ MOL2 SDF SMILES Flexibase

35637689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopropyl-4-(4-fluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-cyclopropyl-4-(4-fluorobe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	5.46	-10.14	1	5	0	59	346.402	3	↓ MOL2 SDF SMILES Flexibase

35637690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopropyl-4-(4-fluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-cyclopropyl-4-(4-fluorobe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	5.52	-10.43	1	5	0	59	346.402	3	↓ MOL2 SDF SMILES Flexibase

35637691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxa (3S)-4-(4-fluorobenzoyl)-N-[[(2S…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	4.81	-9.93	1	6	0	68	390.455	4	↓ MOL2 SDF SMILES Flexibase

35637692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxa (3R)-4-(4-fluorobenzoyl)-N-[[(2S…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	5	-9.41	1	6	0	68	390.455	4	↓ MOL2 SDF SMILES Flexibase

35637693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxa (3S)-4-(4-fluorobenzoyl)-N-[[(2R…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	4.85	-9.19	1	6	0	68	390.455	4	↓ MOL2 SDF SMILES Flexibase

35637694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxa (3R)-4-(4-fluorobenzoyl)-N-[[(2R…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	5.04	-10.05	1	6	0	68	390.455	4	↓ MOL2 SDF SMILES Flexibase

35637695

Analogs

6776464
6776463
6771390

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[(3S)-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]methanone (4-fluorophenyl)-[(3S)-3-(morpho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	5.56	-10.52	0	6	0	59	376.428	2	↓ MOL2 SDF SMILES Flexibase

35637696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[(3R)-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]methanone (4-fluorophenyl)-[(3R)-3-(morpho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	4.97	-10.15	0	6	0	59	376.428	2	↓ MOL2 SDF SMILES Flexibase

35637697

Analogs

34920746
34920748

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-4-(4-fluorobenzoyl)-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-benzyl-4-(4-fluorobenzoyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	9.74	-11.87	0	5	0	50	410.489	4	↓ MOL2 SDF SMILES Flexibase

35637698

Analogs

34920746
34920748

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-4-(4-fluorobenzoyl)-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-benzyl-4-(4-fluorobenzoyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	8.46	-9.96	0	5	0	50	410.489	4	↓ MOL2 SDF SMILES Flexibase

35637699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3-nitrobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(3-nitrobenzoyl)-N-(4-pyr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	6.38	-19.51	1	9	0	117	424.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.84	-63.55	2	9	1	119	425.465	5	↓ MOL2 SDF SMILES Flexibase

35637700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3-nitrobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(3-nitrobenzoyl)-N-(4-pyr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	6.5	-19.95	1	9	0	117	424.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.96	-64.6	2	9	1	119	425.465	5	↓ MOL2 SDF SMILES Flexibase

35637701

Analogs

6776527
6776526

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-N-methyl-4-(3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-ethyl-N-methyl-4-(3-nitro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	7.38	-17.44	0	8	0	96	375.425	4	↓ MOL2 SDF SMILES Flexibase

35637702

Analogs

6776527
6776526

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-N-methyl-4-(3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-ethyl-N-methyl-4-(3-nitro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.62	-16.32	0	8	0	96	375.425	4	↓ MOL2 SDF SMILES Flexibase

35637703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopropyl-4-(furan-2-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-cyclopropyl-4-(furan-2-ca…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	4.97	-10.7	1	6	0	72	318.373	3	↓ MOL2 SDF SMILES Flexibase

35637704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopropyl-4-(furan-2-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-cyclopropyl-4-(furan-2-ca…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	4.83	-10.46	1	6	0	72	318.373	3	↓ MOL2 SDF SMILES Flexibase

35637705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-dimethylaminoethyl)-4-(furan-2-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-(2-dimethylaminoethyl)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	5.25	-53.15	2	7	1	76	350.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.82	-39.26	1	7	0	83	349.431	5	↓ MOL2 SDF SMILES Flexibase

35637706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-dimethylaminoethyl)-4-(furan-2-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-(2-dimethylaminoethyl)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	5.26	-53.34	2	7	1	76	350.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.08	-36.37	1	7	0	83	349.431	5	↓ MOL2 SDF SMILES Flexibase

35637707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopropyl-4-(2-methylpropanoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-cyclopropyl-4-(2-methylpr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	4.18	-8.42	1	5	0	59	294.395	3	↓ MOL2 SDF SMILES Flexibase

35637708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopropyl-4-(2-methylpropanoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-cyclopropyl-4-(2-methylpr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	3.77	-9.15	1	5	0	59	294.395	3	↓ MOL2 SDF SMILES Flexibase

35637709

Analogs

6773534
6773532
6773395

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylpiperazin-1-yl)-[(3S)-4-(thiophene-2-carbonyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]methanone (4-methylpiperazin-1-yl)-[(3S)-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	4.54	-10.51	0	6	0	53	377.51	2	↓ MOL2 SDF SMILES Flexibase

35637710

Analogs

6773534
6773532
6773395

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylpiperazin-1-yl)-[(3R)-4-(thiophene-2-carbonyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]methanone (4-methylpiperazin-1-yl)-[(3R)-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	4.35	-10.22	0	6	0	53	377.51	2	↓ MOL2 SDF SMILES Flexibase

35637711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-isobutyl-4-propanoyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-isobutyl-4-propanoyl-1-ox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	4.09	-8.87	1	5	0	59	296.411	4	↓ MOL2 SDF SMILES Flexibase

35637712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-isobutyl-4-propanoyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-isobutyl-4-propanoyl-1-ox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	4.09	-8.85	1	5	0	59	296.411	4	↓ MOL2 SDF SMILES Flexibase

35637713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-(pyrrolidine-1-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]propan-1-one 1-[(3S)-3-(pyrrolidine-1-carbony…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	4.91	-8.83	0	5	0	50	294.395	2	↓ MOL2 SDF SMILES Flexibase

35637714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-(pyrrolidine-1-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]propan-1-one 1-[(3R)-3-(pyrrolidine-1-carbony…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	4.91	-8.9	0	5	0	50	294.395	2	↓ MOL2 SDF SMILES Flexibase

35637715

Analogs

34920691
34920693
34920702
34920705
34920707

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-(2-methoxyethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-(2-methoxyethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	3.71	-11.96	1	6	0	68	346.427	5	↓ MOL2 SDF SMILES Flexibase

35637716

Analogs

34920691
34920693
34920702
34920705
34920707

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-(2-methoxyethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-(2-methoxyethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	3.44	-10.36	1	6	0	68	346.427	5	↓ MOL2 SDF SMILES Flexibase

35637717

Analogs

6776495
6776494

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-(2-furylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-(2-furylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	5.58	-10.7	1	6	0	72	368.433	4	↓ MOL2 SDF SMILES Flexibase

35637718

Analogs

6776495
6776494

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-(2-furylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-(2-furylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	5.78	-11.66	1	6	0	72	368.433	4	↓ MOL2 SDF SMILES Flexibase

35637719

Analogs

34920691
34920693
34920702
34920705
34920707

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-[(1R)-1-methylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	5.85	-10.97	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-[(1S)-1-methylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	5.94	-11.02	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-[(1R)-1-methylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	5.62	-10.56	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-[(1S)-1-methylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	5.89	-10.76	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-methylbenzoyl)-N-(4-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.35	-12.91	1	6	0	72	393.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.81	-52.86	2	6	1	73	394.495	4	↓ MOL2 SDF SMILES Flexibase

35637724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-methylbenzoyl)-N-(4-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.48	-13.02	1	6	0	72	393.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.94	-53.89	2	6	1	73	394.495	4	↓ MOL2 SDF SMILES Flexibase

35637725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-methylbenzoyl)-N-[(1R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.53	-11.12	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-methylbenzoyl)-N-[(1S)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.61	-11.06	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-methylbenzoyl)-N-[(1R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.28	-10.6	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-methylbenzoyl)-N-[(1S)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.5	-10.78	1	5	0	59	358.482	4	↓ MOL2 SDF SMILES Flexibase

35637729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-(1,3-benzodioxol-5-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	6.77	-14.49	1	7	0	77	436.508	4	↓ MOL2 SDF SMILES Flexibase

35637730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-(1,3-benzodioxol-5-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	6.91	-13.44	1	7	0	77	436.508	4	↓ MOL2 SDF SMILES Flexibase

35637731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-methylbenzoyl)-N-propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	6.06	-11.66	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-methylbenzoyl)-N-propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	5.81	-11.22	1	5	0	59	344.455	4	↓ MOL2 SDF SMILES Flexibase

35637733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-N-(3-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-methylbenzoyl)-N-(3-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.33	-12.95	1	6	0	72	393.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	6.8	-51.99	2	6	1	73	394.495	4	↓ MOL2 SDF SMILES Flexibase

35637734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-N-(3-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-methylbenzoyl)-N-(3-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.46	-12.22	1	6	0	72	393.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	6.93	-54.73	2	6	1	73	394.495	4	↓ MOL2 SDF SMILES Flexibase

35637735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-dimethylaminoethyl)-4-(4-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-(2-dimethylaminoethyl)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	6.41	-54.85	2	6	1	63	374.505	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.83	-42.34	1	6	0	69	373.497	5	↓ MOL2 SDF SMILES Flexibase

35637736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-dimethylaminoethyl)-4-(4-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-(2-dimethylaminoethyl)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	6.6	-55.44	2	6	1	63	374.505	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.32	-34.98	1	6	0	69	373.497	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20790
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 20790 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20790&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "20790"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations