(4aS,8aS)-2-cyclopentanecarbonyl-7-(5-ethyl-1H-pyrrole-2-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 712652
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C21H31N3O3/c1-2-17-7-8-18(22-17)20(26)24-12-10-21(27)9-11-23(13-16(21)14-24)19(25)15-5-3-4-6-15/h7-8,15-16,22,27H,2-6,9-14H2,1H3/t16-,21-/m0/s1
• InChIKey: BCXZBWICTKXJKT-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(5-ethyl-1H-pyrrole-2-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(5-ethyl-1H-pyrrole-2-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 13.75106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0317674
• LogD (pH = 7.4): 1.0317687
• Log P: 1.0317688
• 摩尔折射率: 104.3336 cm^3
• 极化性: 39.92059 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3