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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (3R)-1-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(7R,8S)-8-amino-1,4-diox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.11 0.05 -41.05 3 5 1 53 270.397 2 ↓
Hi High (pH 8-9.5) -0.11 -0.24 -3.57 2 5 0 51 269.389 2 ↓
Mid Mid (pH 6-8) -0.11 2.14 -121.04 4 5 2 54 271.405 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(7R,8S)-8-amino-1,4-diox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.11 0.09 -41.08 3 5 1 53 270.397 2 ↓
Hi High (pH 8-9.5) -0.11 -0.07 -3.57 2 5 0 51 269.389 2 ↓
Mid Mid (pH 6-8) -0.11 2.19 -119.6 4 5 2 54 271.405 2 ↓

Analogs

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Popular Name: (3S)-1-[(8R,9S)-8-(ethylamino)-1,4-dioxaspiro[4.5]decan-9-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(8R,9S)-8-(ethylamino)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 4.02 -33.67 2 5 1 38 298.451 4 ↓
Hi High (pH 8-9.5) 1.18 1.92 -2.73 1 5 0 37 297.443 4 ↓
Hi High (pH 8-9.5) 1.18 2.62 -34.06 2 5 1 42 298.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(8S,9S)-8-(ethylamino)-1,4-dioxaspiro[4.5]decan-9-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(8S,9S)-8-(ethylamino)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 4.56 -30.33 2 5 1 38 298.451 4 ↓
Hi High (pH 8-9.5) 1.18 2.07 -2.98 1 5 0 37 297.443 4 ↓
Hi High (pH 8-9.5) 1.18 2.18 -34.98 2 5 1 42 298.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(8R,9R)-8-(ethylamino)-1,4-dioxaspiro[4.5]decan-9-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(8R,9R)-8-(ethylamino)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 3.16 -31.59 2 5 1 38 298.451 4 ↓
Hi High (pH 8-9.5) 1.18 2.18 -35.31 2 5 1 42 298.451 4 ↓
Hi High (pH 8-9.5) 1.18 1.08 -2.84 1 5 0 37 297.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(8S,9R)-8-(ethylamino)-1,4-dioxaspiro[4.5]decan-9-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(8S,9R)-8-(ethylamino)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 3.82 -28.96 2 5 1 38 298.451 4 ↓
Hi High (pH 8-9.5) 1.18 2.7 -34.13 2 5 1 42 298.451 4 ↓
Hi High (pH 8-9.5) 1.18 1.24 -3.5 1 5 0 37 297.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[(8R,9S)-8-(methylamino)-1,4-dioxaspiro[4.5]decan-9-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(8R,9S)-8-(…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.80 3.11 -31.8 2 5 1 38 284.424 3 ↓
Hi High (pH 8-9.5) 0.80 1.09 -2.88 1 5 0 37 283.416 3 ↓
Hi High (pH 8-9.5) 0.80 1.9 -34.62 2 5 1 42 284.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[(8S,9S)-8-(methylamino)-1,4-dioxaspiro[4.5]decan-9-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(8S,9S)-8-(…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.80 3.7 -28.91 2 5 1 38 284.424 3 ↓
Hi High (pH 8-9.5) 0.80 1.21 -3.39 1 5 0 37 283.416 3 ↓
Hi High (pH 8-9.5) 0.80 1.33 -36.44 2 5 1 42 284.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[(8R,9R)-8-(methylamino)-1,4-dioxaspiro[4.5]decan-9-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(8R,9R)-8-(…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.80 2.23 -32.38 2 5 1 38 284.424 3 ↓
Hi High (pH 8-9.5) 0.80 1.33 -36.22 2 5 1 42 284.424 3 ↓
Hi High (pH 8-9.5) 0.80 0.14 -2.84 1 5 0 37 283.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[(8S,9R)-8-(methylamino)-1,4-dioxaspiro[4.5]decan-9-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(8S,9R)-8-(…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.80 2.85 -29.59 2 5 1 38 284.424 3 ↓
Hi High (pH 8-9.5) 0.80 0.25 -3.35 1 5 0 37 283.416 3 ↓
Hi High (pH 8-9.5) 0.80 1.82 -35.44 2 5 1 42 284.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-[(3R)-3-(dimethylamino…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 1.43 -31.9 2 5 1 46 271.381 2 ↓
Hi High (pH 8-9.5) 0.38 -0.93 -5.35 1 5 0 45 270.373 2 ↓
Mid Mid (pH 6-8) 0.38 1.48 -37.17 2 5 1 46 271.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-[(3S)-3-(dimethylamino…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 1.43 -31 2 5 1 46 271.381 2 ↓
Hi High (pH 8-9.5) 0.38 -0.9 -5.82 1 5 0 45 270.373 2 ↓
Mid Mid (pH 6-8) 0.38 1.48 -35.95 2 5 1 46 271.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-[(3R)-3-(diethylamino)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 4.86 -101.06 3 5 2 48 300.443 4 ↓
Hi High (pH 8-9.5) 1.13 2.86 -31.57 2 5 1 46 299.435 4 ↓
Mid Mid (pH 6-8) 1.13 2.55 -33.83 2 5 1 46 299.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-[(3S)-3-(diethylamino)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 4.91 -102.32 3 5 2 48 300.443 4 ↓
Hi High (pH 8-9.5) 1.13 2.78 -31.08 2 5 1 46 299.435 4 ↓
Mid Mid (pH 6-8) 1.13 2.54 -35.32 2 5 1 46 299.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[(7R,8S)-8-amino-1,4-diox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.64 1.48 -40.39 3 5 1 53 298.451 4 ↓
Hi High (pH 8-9.5) 0.64 1.2 -3.02 2 5 0 51 297.443 4 ↓
Mid Mid (pH 6-8) 0.64 3.49 -90.19 4 5 2 54 299.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[(7R,8S)-8-amino-1,4-diox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.64 1.37 -40.6 3 5 1 53 298.451 4 ↓
Hi High (pH 8-9.5) 0.64 1.19 -3.34 2 5 0 51 297.443 4 ↓
Mid Mid (pH 6-8) 0.64 3.54 -121.76 4 5 2 54 299.459 4 ↓

Parameters Provided:

ring.id = 321808
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 = 321808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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