(2S,4S)-4-amino-N-ethyl-1-(5-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 659281
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)c2cc(cnc2)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cncc(c1)C)N
• InChI: InChI=1S/C14H20N4O2/c1-3-17-13(19)12-5-11(15)8-18(12)14(20)10-4-9(2)6-16-7-10/h4,6-7,11-12H,3,5,8,15H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
• InChIKey: FMURZQAZRBZNNM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(5-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(5-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[(5-methylpyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.08978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7726426
• LogD (pH = 7.4): -2.5560803
• Log P: -0.8183137
• 摩尔折射率: 75.6279 cm^3
• 极化性: 28.946299 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.92
• LOG S: -0.89
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3