(2S,4S)-4-(4-cyanobenzamido)-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 619086
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(C#N)cc2)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H26N4O3/c1-2-22-20(26)18-11-16(13-24(18)17-7-9-27-10-8-17)23-19(25)15-5-3-14(12-21)4-6-15/h3-6,16-18H,2,7-11,13H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: JEELZRGBZHMCAO-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.436293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6985743
• LogD (pH = 7.4): -0.06024542
• Log P: 0.29517186
• 摩尔折射率: 102.1133 cm^3
• 极化性: 39.07899 Å^3
• 极化表面积: 94.46 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.41
• 极化表面积: 94.46 Å^2
• 可自由旋转的化学键: 5