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

• ChemBase编号: 410562
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: N1(C(=O)c2cc(cnc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cncc(c1)C)N
• InChI: InChI=1S/C13H18N4O2/c1-8-3-9(6-16-5-8)13(19)17-7-10(14)4-11(17)12(18)15-2/h3,5-6,10-11H,4,7,14H2,1-2H3,(H,15,18)/t10-,11-/m0/s1
• InChIKey: UFGOCUSTXJEIMJ-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.125017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1294503
• LogD (pH = 7.4): -2.9128883
• Log P: -1.1751217
• 摩尔折射率: 70.8793 cm^3
• 极化性: 27.111631 Å^3
• 极化表面积: 88.32 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: -2.45
• LOG S: -0.33
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2