3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 475705
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H22N2O2/c1-9-5-10(2)18-16(20)15(9)17(21)19-7-13-11-3-4-12(6-11)14(13)8-19/h5,11-14H,3-4,6-8H2,1-2H3,(H,18,20)/t11-,12+,13-,14+
• InChIKey: YHGNYIQALUFVTB-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.03396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91684467
• LogD (pH = 7.4): 0.9167573
• Log P: 0.91684663
• 摩尔折射率: 82.4143 cm^3
• 极化性: 31.06272 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.6
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1