N-(2,4-dimethylphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide

• ChemBase编号: 343604
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C15H20N2O3/c1-10-3-4-13(11(2)7-10)16-14(19)8-15(20)17-6-5-12(18)9-17/h3-4,7,12,18H,5-6,8-9H2,1-2H3,(H,16,19)/t12-/m1/s1
• InChIKey: ISFHIBXMUPIZAB-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide
• 别名: N-(2,4-dimethylphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.163635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0285368
• LogD (pH = 7.4): 1.0285361
• Log P: 1.0285368
• 摩尔折射率: 77.822 cm^3
• 极化性: 29.061665 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: 0.46
• LOG S: -1.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3