8-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 846607
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CCC2(OC(=O)NC2)CCC1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C18H23N5O3/c1-22-14(21-13-4-2-9-19-16(13)22)5-6-15(24)23-10-3-7-18(8-11-23)12-20-17(25)26-18/h2,4,9H,3,5-8,10-12H2,1H3,(H,20,25)
• InChIKey: ZKHGMMKPSGOVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.887214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13997555
• LogD (pH = 7.4): 0.14022422
• Log P: 0.14022866
• 摩尔折射率: 93.6249 cm^3
• 极化性: 36.799435 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.52
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3