9-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 467464
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC2(OCC1)CCCC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H23FN2O/c1-13-15-10-14(19)4-5-16(15)20-17(13)11-21-8-9-22-18(12-21)6-2-3-7-18/h4-5,10,20H,2-3,6-9,11-12H2,1H3
• InChIKey: JDRUATQHOWSRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.810774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.62027
• LogD (pH = 7.4): 3.273015
• Log P: 3.6494992
• 摩尔折射率: 86.1996 cm^3
• 极化性: 34.27811 Å^3
• 极化表面积: 28.26 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: 1
• Log P: 3.21
• LOG S: -3.14
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 2