(2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 365608
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)C)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H23N5O2S/c1-3-19-16(23)14-6-12(8-22(14)9-13-7-18-10-20-13)21-17(24)15-5-4-11(2)25-15/h4-5,7,10,12,14H,3,6,8-9H2,1-2H3,(H,18,20)(H,19,23)(H,21,24)/t12-,14-/m0/s1
• InChIKey: YAZRZILWHFXGGJ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-{[(5-methyl-2-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.896811
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.036253482
• LogD (pH = 7.4): 0.6947298
• Log P: 0.7241067
• 摩尔折射率: 96.9076 cm^3
• 极化性: 36.787636 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.68
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6