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

• ChemBase编号: 514845
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC2(CC(=O)NC2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(CC2)CNC(=O)C3)nc2c1nccc2)C
• InChI: InChI=1S/C22H31N5O3/c1-16(14-30-2)27-18(25-17-5-4-10-23-21(17)27)6-3-7-20(29)26-11-8-22(9-12-26)13-19(28)24-15-22/h4-5,10,16H,3,6-9,11-15H2,1-2H3,(H,24,28)
• InChIKey: YKQWGBSVIXKJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.570614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25156003
• LogD (pH = 7.4): 0.25177076
• Log P: 0.25177348
• 摩尔折射率: 112.3382 cm^3
• 极化性: 44.142525 Å^3
• 极化表面积: 89.35 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: 1
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7