N-[(3S,4R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 670681
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H23ClN2O3/c1-3-4-13-9-20(10-15(13)19-11(2)21)17(23)8-12-5-6-16(22)14(18)7-12/h5-7,13,15,22H,3-4,8-10H2,1-2H3,(H,19,21)/t13-,15-/m1/s1
• InChIKey: PQJWZDDTRQBVGT-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(3-chloro-4-hydroxyphenyl)acetyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8888209
• LogD (pH = 7.4): 1.7797132
• Log P: 1.8904085
• 摩尔折射率: 89.3455 cm^3
• 极化性: 34.795895 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5