(2S,4R)-4-(4-cyanobenzamido)-N-ethyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 792336
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(C#N)cc2)C1)Cc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)NC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H23N5O2/c1-2-23-21(28)19-11-18(14-26(19)13-17-5-3-4-10-24-17)25-20(27)16-8-6-15(12-22)7-9-16/h3-10,18-19H,2,11,13-14H2,1H3,(H,23,28)(H,25,27)/t18-,19+/m1/s1
• InChIKey: DZQVQUVZIUHDCS-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.344825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65489733
• LogD (pH = 7.4): 0.91762424
• Log P: 0.9222583
• 摩尔折射率: 105.5713 cm^3
• 极化性: 40.42629 Å^3
• 极化表面积: 98.12 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -1.97
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 6