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

• ChemBase编号: 437017
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC2(OCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H26N2O2/c1-14-16-11-15(22-2)5-6-17(16)20-18(14)12-21-9-10-23-19(13-21)7-3-4-8-19/h5-6,11,20H,3-4,7-10,12-13H2,1-2H3
• InChIKey: PPPBKDIXPMZIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2298008
• LogD (pH = 7.4): 2.9154952
• Log P: 3.3491259
• 摩尔折射率: 92.4464 cm^3
• 极化性: 37.168488 Å^3
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.04
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 3