(4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 588646
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(c(Cl)ccc1)OCC
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H25ClN2O3/c1-2-24-16-14(19)7-5-8-15(16)20-17(22)21-11-10-18(23)9-4-3-6-13(18)12-21/h5,7-8,13,23H,2-4,6,9-12H2,1H3,(H,20,22)/t13-,18-/m0/s1
• InChIKey: MVWMBQPQPKETMP-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7092688
• LogD (pH = 7.4): 2.7092493
• Log P: 2.709269
• 摩尔折射率: 95.5094 cm^3
• 极化性: 36.5174 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3