(2S,4S)-4-(4-cyanobenzamido)-1-(cyclopentylmethyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 790446
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(C#N)cc2)C1)CC1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCC1)NC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H28N4O2/c1-2-23-21(27)19-11-18(14-25(19)13-16-5-3-4-6-16)24-20(26)17-9-7-15(12-22)8-10-17/h7-10,16,18-19H,2-6,11,13-14H2,1H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1
• InChIKey: JWNJXDNCZDUCRC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-cyanobenzamido)-1-(cyclopentylmethyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-cyanobenzamido)-1-(cyclopentylmethyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-cyanobenzoyl)amino]-1-(cyclopentylmethyl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.48072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33226374
• LogD (pH = 7.4): 1.4113287
• Log P: 2.0037003
• 摩尔折射率: 104.7818 cm^3
• 极化性: 40.210155 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.55
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 6