3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 840462
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C17H24N2O4/c1-11(2)23-15-10-19(9-14(15)20)17(22)8-16(21)18-13-7-5-4-6-12(13)3/h4-7,11,14-15,20H,8-10H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: BHJVBWUCJBIAOD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• 别名: 3-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.03666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2413301
• LogD (pH = 7.4): 1.2413292
• Log P: 1.2413301
• 摩尔折射率: 87.7965 cm^3
• 极化性: 33.525246 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.76
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5