3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-5-chloro-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 394270
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(c1c(C)c(Cl)c([nH]c1=O)C)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H23ClN2O2/c1-9-15(17(22)20-10(2)16(9)19)18(23)21-7-13-11-3-4-12(6-5-11)14(13)8-21/h11-14H,3-8H2,1-2H3,(H,20,22)/t11-,12+,13-,14+
• InChIKey: IZXZKNGLLANQHJ-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-5-chloro-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-5-chloro-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-5-chloro-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.6720085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.869985
• LogD (pH = 7.4): 1.867961
• Log P: 1.8700118
• 摩尔折射率: 91.7315 cm^3
• 极化性: 34.758133 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: 2.3
• LOG S: -3.61
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1