2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile

• ChemBase编号: 386039
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c(C#N)cccc3)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC(C)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)9-12-24-19-10-11-23(14-17(19)7-8-20(24)25)21(26)18-6-4-3-5-16(18)13-22/h3-6,15,17,19H,7-12,14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: ORPQYISOKRYSKX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]benzonitrile
• 别名: 2-{[(4aS*,8aR*)-1-(3-methylbutyl)-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): 2.2635174
• LogD (pH = 7.4): 2.2635179
• Log P: 2.2635179
• 摩尔折射率: 101.436 cm^3
• 极化性: 38.684513 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.48
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4