N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 332278
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-11(23)21-15-10-22(16(24)7-8-17(18,19)20)9-14(15)12-3-5-13(25-2)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
• InChIKey: QUTMIOOQODILIX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.030722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1778507
• LogD (pH = 7.4): 1.1778507
• Log P: 1.1778508
• 摩尔折射率: 85.2053 cm^3
• 极化性: 32.304825 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6