4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-8-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 728661
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)c(OC)ccc3)C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C21H26N2O3/c1-26-18-4-2-3-14-15(9-19(24)22-20(14)18)21(25)23-10-16-12-5-6-13(8-7-12)17(16)11-23/h2-4,12-13,15-17H,5-11H2,1H3,(H,22,24)/t12-,13+,15?,16-,17+
• InChIKey: FTGNLRDBAZKVEG-OJJHUHMMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-8-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-8-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-8-methoxy-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.209497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8935683
• LogD (pH = 7.4): 1.8935621
• Log P: 1.8935684
• 摩尔折射率: 99.6836 cm^3
• 极化性: 38.122322 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: 2.73
• LOG S: -4.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2