(4aS,8aS)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 667519
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(C(=O)N(C)C)c(ccc(NC(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)c1)Cl
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1ccc(c(c1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-22(2)17(24)15-11-14(6-7-16(15)20)21-18(25)23-10-9-19(26)8-4-3-5-13(19)12-23/h6-7,11,13,26H,3-5,8-10,12H2,1-2H3,(H,21,25)/t13-,19-/m0/s1
• InChIKey: KOUPSMPCQOFCSH-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4a-hydroxy-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-N-{4-chloro-3-[(dimethylamino)carbonyl]phenyl}-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.079677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8081248
• LogD (pH = 7.4): 1.808124
• Log P: 1.8081249
• 摩尔折射率: 103.1694 cm^3
• 极化性: 38.687412 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.66
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2