2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 725330
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@]([C@@H](C1)C)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H26N2O2/c1-11-7-18-15(13(3)16(11)20)9-19-8-12(2)17(21,10-19)14-5-4-6-14/h7,12,14,21H,4-6,8-10H2,1-3H3,(H,18,20)/t12-,17+/m1/s1
• InChIKey: DGTOQEFXHRNWBU-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.590862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0878965
• LogD (pH = 7.4): 0.6571618
• Log P: 1.8151
• 摩尔折射率: 85.1281 cm^3
• 极化性: 32.72451 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.85
• LOG S: -1.89
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3