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

• ChemBase编号: 635509
• 分子式: C24H27ClN2O2S
• 平均质量: 443.00138
• 单一同位素质量: 442.14817679
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H]2[C@@H](CN(C(=O)c3sccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C24H27ClN2O2S/c25-19-8-6-18(7-9-19)24(11-3-12-24)23(29)27-13-1-4-17-16-26(14-10-20(17)27)22(28)21-5-2-15-30-21/h2,5-9,15,17,20H,1,3-4,10-14,16H2/t17-,20+/m1/s1
• InChIKey: XXRHOWXZZVFYJH-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-(thiophene-2-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-6-(2-thienylcarbonyl)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): 4.4064064
• LogD (pH = 7.4): 4.4064074
• Log P: 4.4064074
• 摩尔折射率: 120.2288 cm^3
• 极化性: 46.26475 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: 3.64
• LOG S: -5.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3