4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]methyl}benzonitrile

• ChemBase编号: 410782
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1ccc(C#N)cc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)C#N)O
• InChI: InChI=1S/C19H25N3O3/c1-25-14-18(23)22-9-7-19(24)6-8-21(12-17(19)13-22)11-16-4-2-15(10-20)3-5-16/h2-5,17,24H,6-9,11-14H2,1H3/t17-,19-/m1/s1
• InChIKey: VNUDEOUKLKFANS-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}benzonitrile
• 别名: 4-{[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6150734
• LogD (pH = 7.4): -0.84206384
• Log P: -0.033754703
• 摩尔折射率: 95.2683 cm^3
• 极化性: 36.851013 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.19
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4