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

• ChemBase编号: 835338
• 分子式: C23H25ClN2O2S
• 平均质量: 428.9748
• 单一同位素质量: 428.13252673
• SMILES: C1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)c4sccc4)CC3)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C23H25ClN2O2S/c24-18-7-5-17(6-8-18)23(10-11-23)22(28)26-12-1-3-16-15-25(13-9-19(16)26)21(27)20-4-2-14-29-20/h2,4-8,14,16,19H,1,3,9-13,15H2/t16-,19+/m1/s1
• InChIKey: QMYRDFJUZMAJRX-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-(thiophene-2-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclopropyl]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): 3.961838
• LogD (pH = 7.4): 3.9618385
• Log P: 3.9618385
• 摩尔折射率: 115.6278 cm^3
• 极化性: 44.428356 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: 3.08
• LOG S: -5.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3