(2S,4S)-4-(4-cyanobenzamido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 339801
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(C#N)cc2)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H26N4O2/c1-4-22-20(26)18-11-17(13-24(18)10-9-14(2)3)23-19(25)16-7-5-15(12-21)6-8-16/h5-9,17-18H,4,10-11,13H2,1-3H3,(H,22,26)(H,23,25)/t17-,18-/m0/s1
• InChIKey: VYXKNNBSFNRYIF-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-cyanobenzamido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-cyanobenzamido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-cyanobenzoyl)amino]-N-ethyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.484315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4718529
• LogD (pH = 7.4): 1.6164321
• Log P: 1.6952318
• 摩尔折射率: 102.756 cm^3
• 极化性: 38.8538 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: 1.51
• LOG S: -3.34
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 6