(2S,4S)-4-cyclobutaneamido-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 638735
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1)Cc1c(c(=O)c(c[nH]1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]cc(c(=O)c1C)C)NC(=O)C1CCC1
• InChI: InChI=1S/C20H30N4O3/c1-4-21-20(27)17-8-15(23-19(26)14-6-5-7-14)10-24(17)11-16-13(3)18(25)12(2)9-22-16/h9,14-15,17H,4-8,10-11H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)/t15-,17-/m0/s1
• InChIKey: AGZKBJIYTXWZKT-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.17599995
• LogD (pH = 7.4): 0.5781445
• Log P: 0.5866725
• 摩尔折射率: 104.678 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.823187
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 0.03
• LOG S: -3.27
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3