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

• ChemBase编号: 842649
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCC1)C2)O
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C20H29N3O3/c1-2-16-6-7-17(21-16)19(25)23-11-9-20(26)8-10-22(12-15(20)13-23)18(24)14-4-3-5-14/h6-7,14-15,21,26H,2-5,8-13H2,1H3/t15-,20-/m0/s1
• InChIKey: AEEPNFMKTAWAOJ-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclobutanecarbonyl-7-(5-ethyl-1H-pyrrole-2-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclobutanecarbonyl-7-(5-ethyl-1H-pyrrole-2-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclobutylcarbonyl)-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): 0.5871993
• LogD (pH = 7.4): 0.5872
• Log P: 0.58720016
• 摩尔折射率: 99.7326 cm^3
• 极化性: 38.084312 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: -0.22
• LOG S: -2.94
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3