3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 515314
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CCC2(OCCC2)CC1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C18H24N4O2/c1-21-15(20-14-4-2-10-19-17(14)21)5-6-16(23)22-11-8-18(9-12-22)7-3-13-24-18/h2,4,10H,3,5-9,11-13H2,1H3
• InChIKey: NHSTYCNJFLCOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-{3-methylimidazo[4,5-b]pyridin-2-yl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51180595
• LogD (pH = 7.4): 0.51205575
• Log P: 0.512059
• 摩尔折射率: 90.5166 cm^3
• 极化性: 35.555035 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3