(4aS,8aR)-6-(1-methylcyclopropanecarbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 506739
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3(CC3)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H27N3O2/c1-20(9-10-20)19(25)22-12-8-17-15(14-22)5-6-18(24)23(17)13-7-16-4-2-3-11-21-16/h2-4,11,15,17H,5-10,12-14H2,1H3/t15-,17+/m0/s1
• InChIKey: KTLRZDBRIQSGOG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-methylcyclopropanecarbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-methylcyclopropanecarbonyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methylcyclopropyl)carbonyl]-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0594509
• LogD (pH = 7.4): 1.1028405
• Log P: 1.1034249
• 摩尔折射率: 95.1548 cm^3
• 极化性: 37.285103 Å^3
• 极化表面积: 53.51 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: 1.43
• LOG S: -1.61
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4