(2S,4S)-4-amino-N,N-diethyl-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 827885
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2c(=O)[nH]c(cc2)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc([nH]c1=O)C)N)CC
• InChI: InChI=1S/C16H24N4O3/c1-4-19(5-2)16(23)13-8-11(17)9-20(13)15(22)12-7-6-10(3)18-14(12)21/h6-7,11,13H,4-5,8-9,17H2,1-3H3,(H,18,21)/t11-,13-/m0/s1
• InChIKey: FYOQAEJYZPOWCQ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.76199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2975903
• LogD (pH = 7.4): -3.0945957
• Log P: -1.4766037
• 摩尔折射率: 89.0134 cm^3
• 极化性: 33.441914 Å^3
• 极化表面积: 95.74 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: -1.7
• LOG S: -1.4
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4