(4aR,8aS)-6-(2-fluorobenzoyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 741194
• 分子式: C28H33FN2O3
• 平均质量: 464.5716232
• 单一同位素质量: 464.24752115
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)[C@@H]2[C@@H](CN(C(=O)c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C28H33FN2O3/c1-34-22-12-10-21(11-13-22)28(15-4-5-16-28)27(33)31-17-6-7-20-19-30(18-14-25(20)31)26(32)23-8-2-3-9-24(23)29/h2-3,8-13,20,25H,4-7,14-19H2,1H3/t20-,25+/m1/s1
• InChIKey: TWJMHZXSXKSMPV-NLFFAJNJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2-fluorobenzoyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(2-fluorobenzoyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(2-fluorobenzoyl)-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3190784
• LogD (pH = 7.4): 4.3190804
• Log P: 4.3190804
• 摩尔折射率: 129.8147 cm^3
• 极化性: 49.734604 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3