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

• ChemBase编号: 674774
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: N1(C(=O)c2ncccc2C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ncccc1C)N
• InChI: InChI=1S/C13H18N4O2/c1-8-4-3-5-16-11(8)13(19)17-7-9(14)6-10(17)12(18)15-2/h3-5,9-10H,6-7,14H2,1-2H3,(H,15,18)/t9-,10-/m0/s1
• InChIKey: UVZDKYLHJYYVAN-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7289555
• LogD (pH = 7.4): -2.5268235
• Log P: -0.78927135
• 摩尔折射率: 70.5073 cm^3
• 极化性: 27.117188 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: -2.17
• LOG S: -0.57
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2