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

• ChemBase编号: 314098
• 分子式: C20H27ClN2O3S
• 平均质量: 410.95798
• 单一同位素质量: 410.14309141
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C3(c4ccc(cc4)Cl)CCC3)CCC2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C20H27ClN2O3S/c1-27(25,26)22-13-9-18-15(14-22)4-2-12-23(18)19(24)20(10-3-11-20)16-5-7-17(21)8-6-16/h5-8,15,18H,2-4,9-14H2,1H3/t15-,18+/m1/s1
• InChIKey: UXLSTTDWOMDERM-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-methanesulfonyl-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-methanesulfonyl-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-6-(methylsulfonyl)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): 2.1343892
• LogD (pH = 7.4): 2.1343904
• Log P: 2.1343904
• 摩尔折射率: 106.2694 cm^3
• 极化性: 42.34008 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.63
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2