(2S,4R)-N-ethyl-4-(2-hydroxy-3-methylbenzamido)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 673362
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(c(ccc2)C)O)C1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)c1cccc(c1O)C
• InChI: InChI=1S/C19H25N5O3/c1-3-20-19(27)15-9-13(10-24(15)11-16-21-7-8-22-16)23-18(26)14-6-4-5-12(2)17(14)25/h4-8,13,15,25H,3,9-11H2,1-2H3,(H,20,27)(H,21,22)(H,23,26)/t13-,15+/m1/s1
• InChIKey: MPYFEWWCJJUEPR-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-hydroxy-3-methylbenzamido)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-hydroxy-3-methylbenzamido)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(2-hydroxy-3-methylbenzoyl)amino]-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.567583
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.35922164
• LogD (pH = 7.4): 0.9620524
• Log P: 1.0169152
• 摩尔折射率: 101.8327 cm^3
• 极化性: 38.707394 Å^3
• 极化表面积: 110.35 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: 5
• 质子供体: 4
• Log P: 0.78
• LOG S: -1.99
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 6