(2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 520090
• 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)Cc1cc(ccc1)C)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-22-20(27)18-9-16(11-25(18)12-17-10-21-13-23-17)24-19(26)8-15-6-4-5-14(2)7-15/h4-7,10,13,16,18H,3,8-9,11-12H2,1-2H3,(H,21,23)(H,22,27)(H,24,26)/t16-,18-/m0/s1
• InChIKey: VAHKGWMNHQVOIZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-{[(3-methylphenyl)acetyl]amino}-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: -0.46
• LOG S: -2.81
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 104.054 cm^3
• 极化性: 40.130714 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.905491
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.09627086
• LogD (pH = 7.4): 0.6257584
• Log P: 0.65895134