4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 414355
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC2(CC1)CCOCC2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(CC2)CCOCC3)nc2c1nccc2)C
• InChI: InChI=1S/C23H34N4O3/c1-18(17-29-2)27-20(25-19-5-4-12-24-22(19)27)6-3-7-21(28)26-13-8-23(9-14-26)10-15-30-16-11-23/h4-5,12,18H,3,6-11,13-17H2,1-2H3
• InChIKey: XYGDHIUGEXESAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6501775
• LogD (pH = 7.4): 1.6503882
• Log P: 1.6503909
• 摩尔折射率: 115.3888 cm^3
• 极化性: 45.45467 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.75
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7