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ZINC Item

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35637839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(2,6-dimethoxybenzoyl)-4-…

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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)	-0.25	6.88	-49.34	0	9	-1	108	471.461	5	↓ MOL2 SDF SMILES Flexibase

35637840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(2,6-dimethoxybenzoyl)-4-…

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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)	-0.25	6.89	-48.71	0	9	-1	108	471.461	5	↓ MOL2 SDF SMILES Flexibase

35637849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(3-chlorobenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(3-chlorobenzoyl)-4-(4-me…

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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)	0.28	7.69	-44.37	0	8	-1	99	457.89	4	↓ MOL2 SDF SMILES Flexibase

35637850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(3-chlorobenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(3-chlorobenzoyl)-4-(4-me…

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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)	0.28	7.74	-42.13	0	8	-1	99	457.89	4	↓ MOL2 SDF SMILES Flexibase

35637851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2,6-dimethoxybenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(2,6-dimethoxybenzoyl)-4-…

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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)	-0.36	6.05	-53.28	0	10	-1	118	483.497	6	↓ MOL2 SDF SMILES Flexibase

35637852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2,6-dimethoxybenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(2,6-dimethoxybenzoyl)-4-…

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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)	-0.36	6.1	-53.44	0	10	-1	118	483.497	6	↓ MOL2 SDF SMILES Flexibase

35637855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2,4-difluorobenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(2,4-difluorobenzoyl)-4-(…

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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)	-0.12	7.37	-41.8	0	8	-1	99	459.425	4	↓ MOL2 SDF SMILES Flexibase

35637856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2,4-difluorobenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(2,4-difluorobenzoyl)-4-(…

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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)	-0.12	7.36	-42.33	0	8	-1	99	459.425	4	↓ MOL2 SDF SMILES Flexibase

35637857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-8-(3-chlorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-4-benzoyl-8-(3-chlorobenzoy…

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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)	0.22	8.4	-42.88	0	7	-1	90	427.864	3	↓ MOL2 SDF SMILES Flexibase

35637858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-8-(3-chlorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-4-benzoyl-8-(3-chlorobenzoy…

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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)	0.22	8.42	-40.4	0	7	-1	90	427.864	3	↓ MOL2 SDF SMILES Flexibase

35637859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-8-(2,6-dimethoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-4-benzoyl-8-(2,6-dimethoxyb…

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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)	-0.42	6.81	-52.55	0	9	-1	108	453.471	5	↓ MOL2 SDF SMILES Flexibase

35637860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-8-(2,6-dimethoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-4-benzoyl-8-(2,6-dimethoxyb…

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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)	-0.42	6.82	-49.93	0	9	-1	108	453.471	5	↓ MOL2 SDF SMILES Flexibase

35637863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(3-chlorobenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(3-chlorobenzoyl)-4-(4-me…

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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)	0.67	9.05	-43.56	0	7	-1	90	441.891	3	↓ MOL2 SDF SMILES Flexibase

35637864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(3-chlorobenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(3-chlorobenzoyl)-4-(4-me…

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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)	0.67	9.09	-41.18	0	7	-1	90	441.891	3	↓ MOL2 SDF SMILES Flexibase

35637865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(2-chlorobenzoyl)-4-(3-fl…

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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)	0.34	8.47	-38.94	0	7	-1	90	445.854	3	↓ MOL2 SDF SMILES Flexibase

35637866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(2-chlorobenzoyl)-4-(3-fl…

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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)	0.34	8.47	-42.15	0	7	-1	90	445.854	3	↓ MOL2 SDF SMILES Flexibase

35637867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-chlorobenzoyl)-8-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-4-(4-chlorobenzoyl)-8-(4-fl…

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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)	0.41	8.49	-36.6	0	7	-1	90	445.854	3	↓ MOL2 SDF SMILES Flexibase

35637868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-chlorobenzoyl)-8-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-4-(4-chlorobenzoyl)-8-(4-fl…

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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)	0.41	8.44	-36.39	0	7	-1	90	445.854	3	↓ MOL2 SDF SMILES Flexibase

35637869

Analogs

6773711
6773708

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4,8-bis(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-4,8-bis(2-methylbenzoyl)-1-…

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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)	0.37	9.17	-42.44	0	7	-1	90	421.473	3	↓ MOL2 SDF SMILES Flexibase

35637870

Analogs

6773711
6773708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4,8-bis(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-4,8-bis(2-methylbenzoyl)-1-…

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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)	0.37	9.33	-41.83	0	7	-1	90	421.473	3	↓ MOL2 SDF SMILES Flexibase

35637871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2,4-difluorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(2,4-difluorobenzoyl)-4-(…

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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)	0.22	8.72	-40.88	0	7	-1	90	443.426	3	↓ MOL2 SDF SMILES Flexibase

35637872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2,4-difluorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(2,4-difluorobenzoyl)-4-(…

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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)	0.22	8.86	-40.67	0	7	-1	90	443.426	3	↓ MOL2 SDF SMILES Flexibase

35637873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2-chlorobenzoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(2-chlorobenzoyl)-4-(3-me…

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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)	0.23	7.71	-42.7	0	8	-1	99	457.89	4	↓ MOL2 SDF SMILES Flexibase

35637874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2-chlorobenzoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(2-chlorobenzoyl)-4-(3-me…

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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)	0.23	7.71	-43.24	0	8	-1	99	457.89	4	↓ MOL2 SDF SMILES Flexibase

35637875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2,6-dimethoxybenzoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-8-(2,6-dimethoxybenzoyl)-4-…

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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)	-0.38	6.05	-53.56	0	10	-1	118	483.497	6	↓ MOL2 SDF SMILES Flexibase

35637876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2,6-dimethoxybenzoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-8-(2,6-dimethoxybenzoyl)-4-…

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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)	-0.38	6.11	-51.46	0	10	-1	118	483.497	6	↓ MOL2 SDF SMILES Flexibase

35638885

Analogs

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Popular Name: (3S)-N-ethyl-4,8-bis(4-fluorobenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-N-ethyl-4,8-bis(4-fluoroben…

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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)	1.83	8.76	-15.41	0	7	0	70	471.504	4	↓ MOL2 SDF SMILES Flexibase

35638887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-4,8-bis(4-fluorobenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-N-ethyl-4,8-bis(4-fluoroben…

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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)	1.83	7.99	-14.8	0	7	0	70	471.504	4	↓ MOL2 SDF SMILES Flexibase

35638939

Analogs

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Popular Name: (3S)-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-ca (3S)-8-(2-chlorobenzoyl)-4-(4-fl…

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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)	1.66	6.25	-17.77	1	8	0	88	503.958	6	↓ MOL2 SDF SMILES Flexibase

35638941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-ca (3R)-8-(2-chlorobenzoyl)-4-(4-fl…

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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)	1.66	5.87	-17.5	1	8	0	88	503.958	6	↓ MOL2 SDF SMILES Flexibase

35638943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-N-isopropyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3S)-8-(2-chlorobenzoyl)-4-(4-fl…

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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	7.57	-17.65	1	7	0	79	487.959	4	↓ MOL2 SDF SMILES Flexibase

35638945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-N-isopropyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3R)-8-(2-chlorobenzoyl)-4-(4-fl…

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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	7.63	-17.85	1	7	0	79	487.959	4	↓ MOL2 SDF SMILES Flexibase

35638947

Analogs

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Popular Name: (3S)-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4,8-diazaspiro[4.5]decane (3S)-8-(2-chlorobenzoyl)-4-(4-fl…

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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)	2.89	8.35	-17.5	1	7	0	79	501.986	5	↓ MOL2 SDF SMILES Flexibase

35638949

Analogs

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Popular Name: (3S)-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4,8-diazaspiro[4.5]decane (3S)-8-(2-chlorobenzoyl)-4-(4-fl…

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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)	2.89	8.42	-17.56	1	7	0	79	501.986	5	↓ MOL2 SDF SMILES Flexibase

35638951

Analogs

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Popular Name: (3R)-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4,8-diazaspiro[4.5]decane (3R)-8-(2-chlorobenzoyl)-4-(4-fl…

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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)	2.89	8.19	-17.24	1	7	0	79	501.986	5	↓ MOL2 SDF SMILES Flexibase

35638953

Analogs

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Popular Name: (3R)-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4,8-diazaspiro[4.5]decane (3R)-8-(2-chlorobenzoyl)-4-(4-fl…

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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)	2.89	8.33	-17.72	1	7	0	79	501.986	5	↓ MOL2 SDF SMILES Flexibase

35638955

Analogs

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Popular Name: (3S)-N-(2-dimethylaminoethyl)-4-(4-fluorobenzoyl)-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]deca (3S)-N-(2-dimethylaminoethyl)-4-…

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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)	1.13	7.22	-61.09	2	9	1	93	513.59	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	4.56	-36.55	1	9	0	99	512.582	7	↓ MOL2 SDF SMILES Flexibase

35638957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-dimethylaminoethyl)-4-(4-fluorobenzoyl)-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]deca (3R)-N-(2-dimethylaminoethyl)-4-…

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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)	1.13	6.85	-59.8	2	9	1	93	513.59	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	5	-36.28	1	9	0	99	512.582	7	↓ MOL2 SDF SMILES Flexibase

35639003

Analogs

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Popular Name: (3S)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-isopropyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3S)-8-(2-fluorobenzoyl)-4-(4-fl…

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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)	1.84	7.15	-19.8	1	7	0	79	471.504	4	↓ MOL2 SDF SMILES Flexibase

35639006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-isopropyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3R)-8-(2-fluorobenzoyl)-4-(4-fl…

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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)	1.84	7.22	-19.95	1	7	0	79	471.504	4	↓ MOL2 SDF SMILES Flexibase

35639008

Analogs

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Popular Name: (3S)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4,8-diazaspiro[4.5]decane (3S)-8-(2-fluorobenzoyl)-4-(4-fl…

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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	7.94	-19.63	1	7	0	79	485.531	5	↓ MOL2 SDF SMILES Flexibase

35639010

Analogs

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Popular Name: (3S)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4,8-diazaspiro[4.5]decane (3S)-8-(2-fluorobenzoyl)-4-(4-fl…

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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	8	-19.73	1	7	0	79	485.531	5	↓ MOL2 SDF SMILES Flexibase

35639012

Analogs

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Popular Name: (3R)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-[(1R)-1-methylpropyl]-1-oxa-4,8-diazaspiro[4.5]decane (3R)-8-(2-fluorobenzoyl)-4-(4-fl…

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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	7.8	-19.23	1	7	0	79	485.531	5	↓ MOL2 SDF SMILES Flexibase

35639014

Analogs

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Popular Name: (3R)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-[(1S)-1-methylpropyl]-1-oxa-4,8-diazaspiro[4.5]decane (3R)-8-(2-fluorobenzoyl)-4-(4-fl…

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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	7.91	-19.85	1	7	0	79	485.531	5	↓ MOL2 SDF SMILES Flexibase

35639024

Analogs

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Popular Name: (3S)-8-(3-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-ca (3S)-8-(3-fluorobenzoyl)-4-(4-fl…

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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)	1.17	5.75	-19.69	1	8	0	88	487.503	6	↓ MOL2 SDF SMILES Flexibase

35639026

Analogs

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Popular Name: (3R)-8-(3-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-ca (3R)-8-(3-fluorobenzoyl)-4-(4-fl…

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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)	1.17	5.42	-16.76	1	8	0	88	487.503	6	↓ MOL2 SDF SMILES Flexibase

35639032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(3-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-isopropyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3S)-8-(3-fluorobenzoyl)-4-(4-fl…

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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)	1.86	7.38	-19.61	1	7	0	79	471.504	4	↓ MOL2 SDF SMILES Flexibase

35639034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(3-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-isopropyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3R)-8-(3-fluorobenzoyl)-4-(4-fl…

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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)	1.86	6.74	-16.7	1	7	0	79	471.504	4	↓ MOL2 SDF SMILES Flexibase

35639060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-N-isopropyl-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3S)-4-(4-fluorobenzoyl)-N-isopr…

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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)	2.12	7.39	-18.14	1	7	0	79	467.541	4	↓ MOL2 SDF SMILES Flexibase

35639062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-N-isopropyl-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3R)-4-(4-fluorobenzoyl)-N-isopr…

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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)	2.12	8.02	-16.72	1	7	0	79	467.541	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20846
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 = 20846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20846&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": "20846"        

    });
</script>

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