(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methylcyclohexanecarbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 826527
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(=O)C2(C)CCCCC2)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C19H33N3O2/c1-19(9-4-3-5-10-19)18(24)21-12-8-16-15(14-21)6-7-17(23)22(16)13-11-20-2/h15-16,20H,3-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CSCWYHLMGNKYRP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methylcyclohexanecarbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methylcyclohexanecarbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(1-methylcyclohexyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9332848
• LogD (pH = 7.4): -0.88193697
• Log P: 1.2474422
• 摩尔折射率: 95.0493 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.08
• LOG S: -3.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4