N-[(3S,4R)-1-(5-oxo-5-phenylpentanoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 586822
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCCC(=O)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-14(2)17-12-22(13-18(17)21-15(3)23)20(25)11-7-10-19(24)16-8-5-4-6-9-16/h4-6,8-9,14,17-18H,7,10-13H2,1-3H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: CXGKQGGVJHBJIB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-oxo-5-phenylpentanoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(5-oxo-5-phenylpentanoyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.410965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6217101
• LogD (pH = 7.4): 1.6217102
• Log P: 1.6217103
• 摩尔折射率: 97.0969 cm^3
• 极化性: 37.851482 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: 1.86
• LOG S: -3.3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7