methyl (2S)-1-{1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridine-3-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 727576
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C26H33N3O6/c1-17(2)11-12-27-24(31)19-15-28(14-18-8-5-6-10-22(18)34-3)16-20(23(19)30)25(32)29-13-7-9-21(29)26(33)35-4/h5-6,8,10,15-17,21H,7,9,11-14H2,1-4H3,(H,27,31)/t21-/m0/s1
• InChIKey: GKGBLAAYDFCTHG-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridine-3-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxopyridine-3-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-[(1-(2-methoxybenzyl)-5-{[(3-methylbutyl)amino]carbonyl}-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.057201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3077793
• LogD (pH = 7.4): 2.3077798
• Log P: 2.3077798
• 摩尔折射率: 131.0322 cm^3
• 极化性: 50.326145 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.29
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7