(2S,4R)-4-cyclopentaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 555342
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCCC2)C1)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-2-22-21(26)19-14-18(23-20(25)17-10-6-7-11-17)15-24(19)13-12-16-8-4-3-5-9-16/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3,(H,22,26)(H,23,25)/t18-,19+/m1/s1
• InChIKey: RTQICUAALRMDFK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclopentaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclopentaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclopentylcarbonyl)amino]-N-ethyl-1-(2-phenylethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.513007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61026645
• LogD (pH = 7.4): 2.0959222
• Log P: 2.305783
• 摩尔折射率: 103.2145 cm^3
• 极化性: 40.360374 Å^3
• 极化表面积: 61.44 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: 1.79
• LOG S: -3.33
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7