3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 660222
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H22N2O2/c23-19-15(9-14-3-1-2-4-18(14)21-19)20(24)22-10-16-12-5-6-13(8-7-12)17(16)11-22/h1-4,9,12-13,16-17H,5-8,10-11H2,(H,21,23)/t12-,13+,16-,17+
• InChIKey: VTLWEPREEWIKBH-AZQPONJRSA-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]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1H-quinolin-2-one
• 别名: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.772018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4962614
• LogD (pH = 7.4): 2.49626
• Log P: 2.4962618
• 摩尔折射率: 94.1481 cm^3
• 极化性: 35.42768 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: 2.77
• LOG S: -3.92
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1