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

• ChemBase编号: 659520
• 分子式: C26H28ClFN2O2
• 平均质量: 454.9641232
• 单一同位素质量: 454.18233405
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H]2[C@@H](CN(C(=O)c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C26H28ClFN2O2/c27-20-10-8-19(9-11-20)26(13-4-14-26)25(32)30-15-3-5-18-17-29(16-12-23(18)30)24(31)21-6-1-2-7-22(21)28/h1-2,6-11,18,23H,3-5,12-17H2/t18-,23+/m1/s1
• InChIKey: WHDHLVXQFOOACG-JPYJTQIMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6362267
• LogD (pH = 7.4): 4.6362276
• Log P: 4.6362276
• 摩尔折射率: 123.5553 cm^3
• 极化性: 47.253326 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3