(4aR,8aS)-1-(2-cyclohexylethyl)-6-(2,3-dihydro-1H-inden-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 683434
• 分子式: C25H36N2O
• 平均质量: 380.56614
• 单一同位素质量: 380.28276378
• SMILES: N1([C@@H]2[C@@H](CN(C3Cc4c(C3)cccc4)CC2)CCC1=O)CCC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC1CCCCC1)CCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N2O/c28-25-11-10-22-18-26(23-16-20-8-4-5-9-21(20)17-23)14-13-24(22)27(25)15-12-19-6-2-1-3-7-19/h4-5,8-9,19,22-24H,1-3,6-7,10-18H2/t22-,24+/m1/s1
• InChIKey: SBKSQYKCESZJDK-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-(2,3-dihydro-1H-inden-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-(2,3-dihydro-1H-inden-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2-cyclohexylethyl)-6-(2,3-dihydro-1H-inden-2-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8953701
• LogD (pH = 7.4): 2.0787303
• Log P: 4.309123
• 摩尔折射率: 115.1209 cm^3
• 极化性: 45.003822 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 5.04
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4