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

• ChemBase编号: 467844
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c(ccs1)N
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1sccc1N
• InChI: InChI=1S/C18H21N3O2S/c1-11-3-5-13(6-4-11)14-9-21(10-16(14)20-12(2)22)18(23)17-15(19)7-8-24-17/h3-8,14,16H,9-10,19H2,1-2H3,(H,20,22)/t14-,16+/m0/s1
• InChIKey: NPJVRRBLVVLHDD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.101807
• LogD (pH = 7.4): 2.1018074
• Log P: 2.1018074
• 摩尔折射率: 96.0329 cm^3
• 极化性: 35.851585 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3