N-[(3S,4R)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 579540
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H28N2O3/c1-5-6-18-13-23(14-19(18)22-15(2)24)20(25)17-9-7-16(8-10-17)11-12-21(3,4)26/h7-10,18-19,26H,5-6,13-14H2,1-4H3,(H,22,24)/t18-,19-/m1/s1
• InChIKey: PPTNDHWHOSRZCH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.697771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0134094
• LogD (pH = 7.4): 2.0134094
• Log P: 2.0134096
• 摩尔折射率: 100.0132 cm^3
• 极化性: 38.934322 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.19
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6