(2S,4R)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 846314
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)[C@H]1NC[C@H](NC(=O)c2sccc2)C1
• Canonical SMILES: CC(N(C(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccs1)Cc1nccn1C)C
• InChI: InChI=1S/C18H25N5O2S/c1-12(2)23(11-16-19-6-7-22(16)3)18(25)14-9-13(10-20-14)21-17(24)15-5-4-8-26-15/h4-8,12-14,20H,9-11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
• InChIKey: AWASIQWNUJHBLQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.250058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.036124
• LogD (pH = 7.4): -1.034406
• Log P: 0.5508197
• 摩尔折射率: 100.618 cm^3
• 极化性: 38.62069 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.42
• LOG S: -2.3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6