N-[(3S,4R)-1-(2-oxo-4-phenylbutanoyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 463118
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-3-7-16-12-21(13-17(16)20-14(2)22)19(24)18(23)11-10-15-8-5-4-6-9-15/h4-6,8-9,16-17H,3,7,10-13H2,1-2H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: GGCJBYXSKRDGAO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-oxo-4-phenylbutanoyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-oxo-4-phenylbutanoyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-oxo-4-phenylbutanoyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.63654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3237174
• LogD (pH = 7.4): 2.3237176
• Log P: 2.3237176
• 摩尔折射率: 92.5068 cm^3
• 极化性: 36.031418 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7