5-methoxy-9-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 562899
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC2(CC1)OCCCC2OC
• InChI: InChI=1S/C21H28N2O4/c1-22-17-14-16(25-2)7-6-15(17)13-18(22)20(24)23-10-8-21(9-11-23)19(26-3)5-4-12-27-21/h6-7,13-14,19H,4-5,8-12H2,1-3H3
• InChIKey: DESUVOPEZMEXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-(6-methoxy-1-methylindole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.65955
• LogD (pH = 7.4): 1.65955
• Log P: 1.65955
• 摩尔折射率: 103.8735 cm^3
• 极化性: 40.988163 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3