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

• ChemBase编号: 823229
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC2(CC1)CCN(CC2)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(C2)CCN(CC3)C)nc2c1nccc2)C
• InChI: InChI=1S/C23H35N5O2/c1-18(16-30-3)28-20(25-19-6-5-12-24-22(19)28)7-4-8-21(29)27-15-11-23(17-27)9-13-26(2)14-10-23/h5-6,12,18H,4,7-11,13-17H2,1-3H3
• InChIKey: KZOMOJGDZKSCGY-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-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}butan-1-one
• 别名: 2-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8520696
• LogD (pH = 7.4): -0.3481652
• Log P: 1.4273497
• 摩尔折射率: 117.6094 cm^3
• 极化性: 46.285496 Å^3
• 极化表面积: 63.49 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: 1.81
• LOG S: -4.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7