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

• ChemBase编号: 331309
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccsc1
• InChI: InChI=1S/C18H20N2O3S/c1-12(21)19-17-10-20(18(22)14-7-8-24-11-14)9-16(17)13-3-5-15(23-2)6-4-13/h3-8,11,16-17H,9-10H2,1-2H3,(H,19,21)/t16-,17+/m0/s1
• InChIKey: SIOBQXPFOYBNBC-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.10544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.477201
• LogD (pH = 7.4): 1.4772011
• Log P: 1.4772011
• 摩尔折射率: 92.9704 cm^3
• 极化性: 35.490288 Å^3
• 极化表面积: 58.64 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: 1.55
• LOG S: -3.04
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4