8-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 684090
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C20H26N2O3/c1-21-17-6-5-16(24-2)13-15(17)14-18(21)19(23)22-10-3-7-20(9-11-22)8-4-12-25-20/h5-6,13-14H,3-4,7-12H2,1-2H3
• InChIKey: QPUNOAPEVCNEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(5-methoxy-1-methylindole-2-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.164121
• LogD (pH = 7.4): 2.1641212
• Log P: 2.1641212
• 摩尔折射率: 97.8044 cm^3
• 极化性: 38.45493 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2