(2S,4S)-1-cyclopentyl-N-ethyl-4-{2-[methyl(phenyl)amino]acetamido}pyrrolidine-2-carboxamide

• ChemBase编号: 566346
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CN(c1ccccc1)C)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C21H32N4O2/c1-3-22-21(27)19-13-16(14-25(19)18-11-7-8-12-18)23-20(26)15-24(2)17-9-5-4-6-10-17/h4-6,9-10,16,18-19H,3,7-8,11-15H2,1-2H3,(H,22,27)(H,23,26)/t16-,19-/m0/s1
• InChIKey: RUGUHKTYTVARHD-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N-ethyl-4-{2-[methyl(phenyl)amino]acetamido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N-ethyl-4-{2-[methyl(phenyl)amino]acetamido}pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N-ethyl-4-[(N-methyl-N-phenylglycyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.323623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52269894
• LogD (pH = 7.4): 1.2096697
• Log P: 1.7610357
• 摩尔折射率: 107.5864 cm^3
• 极化性: 41.577877 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.27
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7