4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 857624
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C15H20N2O3/c1-9-5-12(6-13(18)16-9)15(19)17-7-10-3-4-11(8-17)14(10)20-2/h5-6,10-11,14H,3-4,7-8H2,1-2H3,(H,16,18)/t10-,11+,14+
• InChIKey: IXSOSDFCVTWPHJ-YABSGUDNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 4-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24949868
• LogD (pH = 7.4): -0.24959901
• Log P: -0.24949469
• 摩尔折射率: 76.9853 cm^3
• 极化性: 28.822008 Å^3
• 极化表面积: 58.64 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: 1
• Log P: -0.28
• LOG S: -2.29
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2