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

• ChemBase编号: 508334
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)c2[nH]c3c(c(=O)c2)cccc3)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H22N2O2/c23-19-9-18(21-17-4-2-1-3-14(17)19)20(24)22-10-15-12-5-6-13(8-7-12)16(15)11-22/h1-4,9,12-13,15-16H,5-8,10-11H2,(H,21,23)/t12-,13+,15-,16+
• InChIKey: MQHPIUXVSYBBQL-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1H-quinolin-4-one
• 别名: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-4(1H)-quinolinone

理论计算性质

JChem

• 极化性: 35.347904 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
• Acid pKa: 8.288663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8887527
• LogD (pH = 7.4): 2.839432
• Log P: 2.889433
• 摩尔折射率: 95.1186 cm^3

Provided by Chembridge

• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.98