3-hydroxy-1,6-dimethyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 227146
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(n(c(cc(=O)c1O)C)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=c1cc(C)n(c(c1O)CN1CC2(CC1CC(C2)(C)C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-12-6-15(21)16(22)14(19(12)5)9-20-11-18(4)8-13(20)7-17(2,3)10-18/h6,13,22H,7-11H2,1-5H3
• InChIKey: TVFLESFYAKPJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1,6-dimethyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-hydroxy-1,6-dimethyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyridin-4-one

登记号

• PubChem SID: 164283056
• PubChem CID: 71695487

理论计算性质

• Acid pKa: 11.760139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35320842
• LogD (pH = 7.4): 1.3454899
• Log P: 2.6871662
• 摩尔折射率: 92.3622 cm^3
• 极化性: 34.566643 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds