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

• ChemBase编号: 741621
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1([C@H]2[C@H](CN(Cc3c(C#N)cccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccc1C#N
• InChI: InChI=1S/C19H26N4O/c1-21-9-11-23-18-8-10-22(14-17(18)6-7-19(23)24)13-16-5-3-2-4-15(16)12-20/h2-5,17-18,21H,6-11,13-14H2,1H3/t17-,18+/m0/s1
• InChIKey: IFGQWIORVUZRAV-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.66

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5003653
• LogD (pH = 7.4): -1.7245122
• Log P: 0.93160063
• 摩尔折射率: 95.4091 cm^3
• 极化性: 37.060333 Å^3
• 极化表面积: 59.37 Å^2