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

• ChemBase编号: 522414
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(C#N)ccc2)CCC1=O)CCc1sccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C22H25N3OS/c23-14-17-3-1-4-18(13-17)15-24-10-9-21-19(16-24)6-7-22(26)25(21)11-8-20-5-2-12-27-20/h1-5,12-13,19,21H,6-11,15-16H2/t19-,21+/m0/s1
• InChIKey: VYHHFJPQAUXNAO-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36975744
• LogD (pH = 7.4): 2.1255162
• Log P: 3.2220197
• 摩尔折射率: 109.0526 cm^3
• 极化性: 41.9323 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.92
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5