(2S,4R)-4-amino-1-[(2-methoxypyridin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 450546
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1c(nccc1)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1OC)N
• InChI: InChI=1S/C13H20N4O2/c1-15-12(18)11-6-10(14)8-17(11)7-9-4-3-5-16-13(9)19-2/h3-5,10-11H,6-8,14H2,1-2H3,(H,15,18)/t10-,11+/m1/s1
• InChIKey: XYNSCENZFKRRJJ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2-methoxypyridin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2-methoxypyridin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2-methoxypyridin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.247719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6080546
• LogD (pH = 7.4): -2.545705
• Log P: -0.6083525
• 摩尔折射率: 72.2857 cm^3
• 极化性: 28.378319 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.31
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4