(2S,4R)-4-amino-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 453787
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)COc1ccc(nc1CC)C)N
• InChI: InChI=1S/C16H24N4O3/c1-4-12-14(6-5-10(2)19-12)23-9-15(21)20-8-11(17)7-13(20)16(22)18-3/h5-6,11,13H,4,7-9,17H2,1-3H3,(H,18,22)/t11-,13+/m1/s1
• InChIKey: KYYUUFRJBWABPX-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.617191
• LogD (pH = 7.4): -2.8177972
• Log P: -1.0625378
• 摩尔折射率: 84.9396 cm^3
• 极化性: 33.456467 Å^3
• 极化表面积: 97.55 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: -0.24
• LOG S: -2.64
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5