4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}butan-1-one

• ChemBase编号: 499511
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC2(OCCC2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(CC2)CCCO3)nc2c1nccc2)C
• InChI: InChI=1S/C22H32N4O3/c1-17(16-28-2)26-19(24-18-6-4-12-23-21(18)26)7-3-8-20(27)25-13-10-22(11-14-25)9-5-15-29-22/h4,6,12,17H,3,5,7-11,13-16H2,1-2H3
• InChIKey: NABVHDPLBNNTLU-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-{1-oxa-8-azaspiro[4.5]decan-8-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}butan-1-one
• 别名: 8-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3260138
• LogD (pH = 7.4): 1.3262244
• Log P: 1.3262272
• 摩尔折射率: 110.5799 cm^3
• 极化性: 43.615112 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: 1.63
• LOG S: -4.22
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7