(2S,4R)-4-amino-1-[(6-ethoxypyridin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 399406
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H22N4O2/c1-3-20-13-5-4-10(7-17-13)8-18-9-11(15)6-12(18)14(19)16-2/h4-5,7,11-12H,3,6,8-9,15H2,1-2H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: FQERVKOCLZGGMZ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(6-ethoxypyridin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(6-ethoxypyridin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(6-ethoxypyridin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.064097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.264997
• LogD (pH = 7.4): -2.1893783
• Log P: -0.2515445
• 摩尔折射率: 77.0343 cm^3
• 极化性: 30.216608 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.56
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5