1-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 403616
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)Cn2c3c(c(=O)cc2)cccc3)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c24-20-9-10-22(19-4-2-1-3-16(19)20)13-21(25)23-11-17-14-5-6-15(8-7-14)18(17)12-23/h1-4,9-10,14-15,17-18H,5-8,11-13H2/t14-,15+,17-,18+
• InChIKey: QDCUQHZATCXXBN-LVYXFOGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.678497
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5757215
• LogD (pH = 7.4): 2.575722
• Log P: 2.575722
• 摩尔折射率: 98.1327 cm^3
• 极化性: 37.18937 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.78
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2