1-[(4aS,8aS)-4a-hydroxy-7-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 733149
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)C)O)n(ccc1)C(C)C
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cccn1C(C)C)O
• InChI: InChI=1S/C18H27N3O3/c1-13(2)21-8-4-5-16(21)17(23)20-10-7-18(24)6-9-19(14(3)22)11-15(18)12-20/h4-5,8,13,15,24H,6-7,9-12H2,1-3H3/t15-,18-/m0/s1
• InChIKey: RKWXTTUXEURADF-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(1-isopropylpyrrole-2-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aS*,8aS*)-2-acetyl-7-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36218968
• LogD (pH = 7.4): -0.36218947
• Log P: -0.3621894
• 摩尔折射率: 92.1228 cm^3
• 极化性: 35.13049 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.25
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2