1-ethyl-4-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 372936
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H24N2O3/c1-5-17-7-6-13(8-14(17)19)15(20)18-9-12(4)16(21,10-18)11(2)3/h6-8,11-12,21H,5,9-10H2,1-4H3/t12-,16-/m1/s1
• InChIKey: DFIBYSNPYXOWAJ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.951295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5783033
• LogD (pH = 7.4): 0.57830447
• Log P: 0.5783046
• 摩尔折射率: 82.2145 cm^3
• 极化性: 31.307533 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.81
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3