4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}butan-1-one

• ChemBase编号: 528422
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC2(OCC2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(CC2)CCO3)nc2c1nccc2)C
• InChI: InChI=1S/C21H30N4O3/c1-16(15-27-2)25-18(23-17-5-4-11-22-20(17)25)6-3-7-19(26)24-12-8-21(9-13-24)10-14-28-21/h4-5,11,16H,3,6-10,12-15H2,1-2H3
• InChIKey: CIHMVTWJSFJHHL-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-7-azaspiro[3.5]nonan-7-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-[4-(1-oxa-7-azaspiro[3.5]non-7-yl)-4-oxobutyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8086511
• LogD (pH = 7.4): 0.8088618
• Log P: 0.8088645
• 摩尔折射率: 105.9353 cm^3
• 极化性: 41.776127 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: 1.07
• LOG S: -3.7
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7