(1R,2R,6S,7S)-4-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 674992
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(c2c3c(nc(c2)C)cc2c(c3)OCO2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Cc1cc(N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)c2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C19H20N2O3/c1-10-4-15(11-5-18-19(23-9-22-18)6-14(11)20-10)21-7-12-13(8-21)17-3-2-16(12)24-17/h4-6,12-13,16-17H,2-3,7-9H2,1H3/t12-,13+,16+,17-
• InChIKey: USJPYMVGZWDCLI-GANFFNEQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: 6-methyl-8-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl][1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23359011
• LogD (pH = 7.4): 0.7859755
• Log P: 2.0260825
• 摩尔折射率: 88.2816 cm^3
• 极化性: 35.533264 Å^3
• 极化表面积: 43.82 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.9
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 1