3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(2,3-dimethylphenyl)-3-oxopropanamide

• ChemBase编号: 560525
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(=O)Nc2c(c(ccc2)C)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H28N2O3/c1-14-6-5-8-17(15(14)2)21-18(23)12-19(24)22-11-10-20(25)9-4-3-7-16(20)13-22/h5-6,8,16,25H,3-4,7,9-13H2,1-2H3,(H,21,23)/t16-,20-/m0/s1
• InChIKey: WPLPMSYTFISJRS-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(2,3-dimethylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(2,3-dimethylphenyl)-3-oxopropanamide
• 别名: N-(2,3-dimethylphenyl)-3-[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.120914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3517618
• LogD (pH = 7.4): 2.351761
• Log P: 2.3517618
• 摩尔折射率: 99.0648 cm^3
• 极化性: 37.527695 Å^3
• 极化表面积: 69.64 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: 2.67
• LOG S: -3.99
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3