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

• ChemBase编号: 529734
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC([C@](C1)(O)C)(C)C)C
• Canonical SMILES: Cc1c[nH]c(c(c1=O)C)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O2/c1-10-6-16-12(11(2)13(10)18)7-17-8-14(3,4)15(5,19)9-17/h6,19H,7-9H2,1-5H3,(H,16,18)/t15-/m0/s1
• InChIKey: LMYKKOCSWBZINY-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.674154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0514796
• LogD (pH = 7.4): 0.7151872
• Log P: 1.4391136
• 摩尔折射率: 77.6766 cm^3
• 极化性: 29.769754 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.37
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2