2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile

• ChemBase编号: 326648
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c(C#N)cccc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)12-23-18-9-10-22(13-16(18)7-8-19(23)24)20(25)17-6-4-3-5-15(17)11-21/h3-6,14,16,18H,7-10,12-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: QSVXSWBIFYNWIG-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8969021
• LogD (pH = 7.4): 1.8969029
• Log P: 1.8969029
• 摩尔折射率: 96.758 cm^3
• 极化性: 36.84463 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3