(2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 380576
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)COc1ccccc1)Cc1nc[nH]c1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C18H23N5O3/c1-19-18(25)16-7-13(9-23(16)10-14-8-20-12-21-14)22-17(24)11-26-15-5-3-2-4-6-15/h2-6,8,12-13,16H,7,9-11H2,1H3,(H,19,25)(H,20,21)(H,22,24)/t13-,16+/m1/s1
• InChIKey: ZUODIMQABVBDKD-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(phenoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.875569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2517816
• LogD (pH = 7.4): -0.5600161
• Log P: -0.52871424
• 摩尔折射率: 95.5044 cm^3
• 极化性: 37.226913 Å^3
• 极化表面积: 99.35 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: -0.97
• LOG S: -2.29
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7