(2S,4S)-4-amino-1-(2-cyanobenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 488720
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: N1(C(=O)c2c(C#N)cccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1C#N)N
• InChI: InChI=1S/C14H16N4O2/c1-17-13(19)12-6-10(16)8-18(12)14(20)11-5-3-2-4-9(11)7-15/h2-5,10,12H,6,8,16H2,1H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: JAWBSAHZRAJFNT-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-cyanobenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-cyanobenzoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(2-cyanobenzoyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5544152
• LogD (pH = 7.4): -2.3523517
• Log P: -0.61477447
• 摩尔折射率: 73.7166 cm^3
• 极化性: 28.070875 Å^3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.54
• LOG S: -0.59
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 2