(2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 644516
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CSc1ncccc1)Cc1nc[nH]c1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)CSc1ccccn1
• InChI: InChI=1S/C17H22N6O2S/c1-18-17(25)14-6-12(8-23(14)9-13-7-19-11-21-13)22-15(24)10-26-16-4-2-3-5-20-16/h2-5,7,11-12,14H,6,8-10H2,1H3,(H,18,25)(H,19,21)(H,22,24)/t12-,14+/m1/s1
• InChIKey: ZDNVQZXPGZODPL-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-{[(pyridin-2-ylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.900496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.372802
• LogD (pH = 7.4): -0.70703834
• Log P: -0.67737466
• 摩尔折射率: 100.1043 cm^3
• 极化性: 38.71657 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.85
• LOG S: -1.66
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7