4-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 439266
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H24N2O3/c1-3-18-8-7-13(9-15(18)20)16(21)19-10-12(2)17(22,11-19)14-5-4-6-14/h7-9,12,14,22H,3-6,10-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: YIJUUKAYQTVKFW-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.559146
• LogD (pH = 7.4): 0.55914724
• Log P: 0.55914736
• 摩尔折射率: 85.0133 cm^3
• 极化性: 32.42272 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: 0.24
• LOG S: -2.94
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3