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

• ChemBase编号: 839991
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C21H24N2O2/c1-12-2-7-19-15(8-12)16(9-20(24)22-19)21(25)23-10-17-13-3-4-14(6-5-13)18(17)11-23/h2,7-9,13-14,17-18H,3-6,10-11H2,1H3,(H,22,24)/t13-,14+,17-,18+
• InChIKey: DWHILJDSXYYVLT-MHGIMSBQSA-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]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.62929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9135263
• LogD (pH = 7.4): 2.913527
• Log P: 2.9135273
• 摩尔折射率: 99.1142 cm^3
• 极化性: 37.18625 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: 3.23
• LOG S: -4.41
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1