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

• ChemBase编号: 789121
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1ccccc1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1nccn1C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-3-21-20(27)17-12-16(13-25(17)14-18-22-9-10-24(18)2)23-19(26)11-15-7-5-4-6-8-15/h4-10,16-17H,3,11-14H2,1-2H3,(H,21,27)(H,23,26)/t16-,17+/m1/s1
• InChIKey: NVXUHBFVVDXJCJ-SJORKVTESA-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-phenylacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(2-phenylacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(phenylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.10458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25474122
• LogD (pH = 7.4): 0.3400538
• Log P: 0.36090055
• 摩尔折射率: 103.7587 cm^3
• 极化性: 40.127804 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7