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

• ChemBase编号: 387570
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3(N)CCC3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)C1(N)CCC1
• InChI: InChI=1S/C20H28N4O2/c21-20(9-3-10-20)19(26)23-12-8-17-15(14-23)5-6-18(25)24(17)13-7-16-4-1-2-11-22-16/h1-2,4,11,15,17H,3,5-10,12-14,21H2/t15-,17+/m0/s1
• InChIKey: VCQGUSMRVRKBPV-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.781121
• LogD (pH = 7.4): -1.1527696
• Log P: -0.018235069
• 摩尔折射率: 98.4663 cm^3
• 极化性: 38.813328 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.97
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4