methyl (2S,4R)-4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 661340
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H21N3O4/c1-8-5-9(2)16-13(19)12(8)14(20)17-10-6-11(15(21)22-4)18(3)7-10/h5,10-11H,6-7H2,1-4H3,(H,16,19)(H,17,20)/t10-,11+/m1/s1
• InChIKey: RJQBHGFRFDTUCV-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(4,6-dimethyl-2-oxo-1H-pyridine-3-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.034819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3361478
• LogD (pH = 7.4): -0.74739987
• Log P: -0.7310475
• 摩尔折射率: 82.1243 cm^3
• 极化性: 31.180977 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.55
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4