2-[(1-methyl-1H-indol-2-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 647093
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC2(CCC1)CCOCC2
• Canonical SMILES: Cn1c(CN2CCCC3(C2)CCOCC3)cc2c1cccc2
• InChI: InChI=1S/C19H26N2O/c1-20-17(13-16-5-2-3-6-18(16)20)14-21-10-4-7-19(15-21)8-11-22-12-9-19/h2-3,5-6,13H,4,7-12,14-15H2,1H3
• InChIKey: NFHBUELOAUQXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-2-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-[(1-methylindol-2-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-[(1-methyl-1H-indol-2-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.40075624
• LogD (pH = 7.4): 1.0212938
• Log P: 2.9279053
• 摩尔折射率: 91.0224 cm^3
• 极化性: 36.527657 Å^3
• 极化表面积: 17.4 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: 3.0
• LOG S: -2.93
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 2