(4aS,8aS)-2-cyclopentanecarbonyl-7-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 332593
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)C2CCCC2)C3)O)c(n(cc1)C)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccn(c1C)C)O)C1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-15-18(7-10-22(15)2)20(26)24-12-9-21(27)8-11-23(13-17(21)14-24)19(25)16-5-3-4-6-16/h7,10,16-17,27H,3-6,8-9,11-14H2,1-2H3/t17-,21-/m0/s1
• InChIKey: IXDQFEUWDNGROW-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(1,2-dimethylpyrrole-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81291986
• LogD (pH = 7.4): 0.8129213
• Log P: 0.81292135
• 摩尔折射率: 104.8288 cm^3
• 极化性: 39.842052 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: 0.64
• LOG S: -2.47
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2