N-[(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 641292
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H22N2O3S/c1-12-4-6-15(7-5-12)16-10-22(11-17(16)21-14(3)24)20(25)19-9-8-18(26-19)13(2)23/h4-9,16-17H,10-11H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: LQPSAFDNHWEWEF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-acetyl-2-thienyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.535237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9708201
• LogD (pH = 7.4): 1.9708201
• Log P: 1.9708202
• 摩尔折射率: 101.5194 cm^3
• 极化性: 38.49089 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.55
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4