5-methoxy-9-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 484707
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC2(CC1)OCCCC2OC
• InChI: InChI=1S/C21H28N2O4/c1-14-16-13-15(25-2)6-7-17(16)22-19(14)20(24)23-10-8-21(9-11-23)18(26-3)5-4-12-27-21/h6-7,13,18,22H,4-5,8-12H2,1-3H3
• InChIKey: QHJCMCFPGPVMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 63.79 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.793357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9492952
• LogD (pH = 7.4): 1.9492952
• Log P: 1.9492953
• 摩尔折射率: 104.018 cm^3
• 极化性: 40.99209 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 3