(2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(4-methoxyphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 664990
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O3/c1-3-22-21(26)19-13-16(14-24(19)17-6-4-5-7-17)23-20(25)12-15-8-10-18(27-2)11-9-15/h8-11,16-17,19H,3-7,12-14H2,1-2H3,(H,22,26)(H,23,25)/t16-,19-/m0/s1
• InChIKey: ZPQQXGNFAWDLDP-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6879732
• LogD (pH = 7.4): 1.0570097
• Log P: 1.6550856
• 摩尔折射率: 104.844 cm^3
• 极化性: 41.113014 Å^3
• 极化表面积: 70.67 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: 1.29
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7