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

• ChemBase编号: 776610
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCC3(CC1)OCCCC3OC)c(n2C)C
• InChI: InChI=1S/C22H30N2O4/c1-15-20(17-14-16(26-3)7-8-18(17)23(15)2)21(25)24-11-9-22(10-12-24)19(27-4)6-5-13-28-22/h7-8,14,19H,5-6,9-13H2,1-4H3
• InChIKey: BLNBYVOJBYPUBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.73
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.0

JChem

• 摩尔折射率: 109.1457 cm^3
• 极化性: 42.75075 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.93911
• LogD (pH = 7.4): 1.9391102
• Log P: 1.9391102