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

• ChemBase编号: 817846
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: N1(C(=O)c2sc(cc2)Cl)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)Cl
• InChI: InChI=1S/C18H19ClN2O2S/c1-11-3-5-13(6-4-11)14-9-21(10-15(14)20-12(2)22)18(23)16-7-8-17(19)24-16/h3-8,14-15H,9-10H2,1-2H3,(H,20,22)/t14-,15+/m0/s1
• InChIKey: QJVYXRDUGGBKHZ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.51783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0507739
• LogD (pH = 7.4): 3.0507739
• Log P: 3.0507739
• 摩尔折射率: 95.2972 cm^3
• 极化性: 36.681393 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3