(2S,4R)-N-ethyl-4-[2-(1H-imidazol-1-yl)acetamido]-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 484668
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cn1cncc1)Cc1nc(ccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(n1)C)NC(=O)Cn1ccnc1
• InChI: InChI=1S/C19H26N6O2/c1-3-21-19(27)17-9-16(23-18(26)12-24-8-7-20-13-24)11-25(17)10-15-6-4-5-14(2)22-15/h4-8,13,16-17H,3,9-12H2,1-2H3,(H,21,27)(H,23,26)/t16-,17+/m1/s1
• InChIKey: WTGZJYARTCZWNP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[2-(1H-imidazol-1-yl)acetamido]-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[2-(imidazol-1-yl)acetamido]-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(1H-imidazol-1-ylacetyl)amino]-1-[(6-methylpyridin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.772451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7984084
• LogD (pH = 7.4): -0.94430715
• Log P: -0.8768612
• 摩尔折射率: 101.1211 cm^3
• 极化性: 39.24703 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -1.16
• LOG S: -0.92
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7