(2S,4R)-N,N-diethyl-1-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 835876
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cn1c(=O)cccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cn1ccccc1=O)CC
• InChI: InChI=1S/C17H26N4O3/c1-4-20(5-2)17(24)14-10-13(11-19(14)3)18-15(22)12-21-9-7-6-8-16(21)23/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: MYPUULQPRHHJKS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-methyl-4-[2-(2-oxopyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-methyl-4-{[(2-oxopyridin-1(2H)-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.380527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.417473
• LogD (pH = 7.4): -1.0162787
• Log P: -0.8539339
• 摩尔折射率: 93.2739 cm^3
• 极化性: 35.276993 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.99
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6