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

• ChemBase编号: 648260
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC2(OC(=O)NC2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(CC2)CNC(=O)O3)nc2c1nccc2)C
• InChI: InChI=1S/C21H29N5O4/c1-15(13-29-2)26-17(24-16-5-4-10-22-19(16)26)6-3-7-18(27)25-11-8-21(9-12-25)14-23-20(28)30-21/h4-5,10,15H,3,6-9,11-14H2,1-2H3,(H,23,28)
• InChIKey: CDUFXPYFSOZDJE-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}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.090139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4368208
• LogD (pH = 7.4): 0.4370307
• Log P: 0.43703416
• 摩尔折射率: 109.0436 cm^3
• 极化性: 43.02245 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.4
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7