(2S,4R)-4-amino-1-[(5-ethylpyridin-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 853678
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1ncc(cc1)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cn1)CC)N
• InChI: InChI=1S/C14H22N4O/c1-3-10-4-5-12(17-7-10)9-18-8-11(15)6-13(18)14(19)16-2/h4-5,7,11,13H,3,6,8-9,15H2,1-2H3,(H,16,19)/t11-,13+/m1/s1
• InChIKey: PGNJLLBANYNSOV-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(5-ethylpyridin-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(5-ethylpyridin-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(5-ethylpyridin-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.402961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.04274
• LogD (pH = 7.4): -1.9432902
• Log P: -0.0056767943
• 摩尔折射率: 74.629 cm^3
• 极化性: 29.454794 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -1.18
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4