3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 740149
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c([nH]c(cc1=O)C)C
• Canonical SMILES: Cc1[nH]c(C)c(c(=O)c1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H22N2O3/c1-9-6-11(18)12(10(2)16-9)13(19)17-7-14(3,4)15(5,20)8-17/h6,20H,7-8H2,1-5H3,(H,16,18)/t15-/m0/s1
• InChIKey: YEYMFSOGNXBFHD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.780865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4158998
• LogD (pH = 7.4): 0.4158841
• Log P: 0.41590133
• 摩尔折射率: 79.2009 cm^3
• 极化性: 29.471027 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.31
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1