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

• ChemBase编号: 668200
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)C2CCC2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2c(C#N)cccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCC1)NC(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H24N4O3/c1-2-22-19(26)17-10-15(12-24(17)20(27)13-7-5-8-13)23-18(25)16-9-4-3-6-14(16)11-21/h3-4,6,9,13,15,17H,2,5,7-8,10,12H2,1H3,(H,22,26)(H,23,25)/t15-,17-/m0/s1
• InChIKey: MIYLQMQYNGZZKV-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.642205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78524476
• LogD (pH = 7.4): 0.78524476
• Log P: 0.785245
• 摩尔折射率: 99.9092 cm^3
• 极化性: 38.08713 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.55
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 5