4-{[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzonitrile

• ChemBase编号: 521860
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(C#N)cc2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C19H25N3O2/c20-12-15-2-4-16(5-3-15)13-21-10-8-18-17(14-21)6-7-19(24)22(18)9-1-11-23/h2-5,17-18,23H,1,6-11,13-14H2/t17-,18+/m0/s1
• InChIKey: PBAHJOAMGPWCNE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}benzonitrile
• 别名: 4-{[(4aS*,8aR*)-1-(3-hydroxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.257716
• LogD (pH = 7.4): -0.5178566
• Log P: 0.6658618
• 摩尔折射率: 93.8424 cm^3
• 极化性: 36.149696 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.6
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 5