(2S,4R)-N-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 415717
• 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)Cc1cnccc1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1nccn1C)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C19H26N6O2/c1-3-21-19(27)16-10-15(12-25(16)13-17-22-7-8-24(17)2)23-18(26)9-14-5-4-6-20-11-14/h4-8,11,15-16H,3,9-10,12-13H2,1-2H3,(H,21,27)(H,23,26)/t15-,16+/m1/s1
• InChIKey: JSGOSIBKHVZJLJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(1-methylimidazol-2-yl)methyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(pyridin-3-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.870137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5492431
• LogD (pH = 7.4): -0.8785634
• Log P: -0.8567719
• 摩尔折射率: 101.6018 cm^3
• 极化性: 39.241955 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: -1.36
• LOG S: -0.75
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7