(2S,4R)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 422572
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CSC)Cc1c(nc[nH]1)C
• Canonical SMILES: CSCC(=O)N[C@@H]1C[C@H](N(C1)Cc1[nH]cnc1C)C(=O)NC(C)C
• InChI: InChI=1S/C16H27N5O2S/c1-10(2)19-16(23)14-5-12(20-15(22)8-24-4)6-21(14)7-13-11(3)17-9-18-13/h9-10,12,14H,5-8H2,1-4H3,(H,17,18)(H,19,23)(H,20,22)/t12-,14+/m1/s1
• InChIKey: LPDUYOVMUKFLMG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.016695
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7232704
• LogD (pH = 7.4): -0.7442702
• Log P: -0.6887608
• 摩尔折射率: 96.1811 cm^3
• 极化性: 37.306637 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: -1.06
• LOG S: -2.18
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7