2-ethyl-9-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 825098
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2NCCc3c2nc[nH]3)CCC1=O
• InChI: InChI=1S/C18H27N5O2/c1-2-22-11-18(5-3-14(22)24)6-9-23(10-7-18)17(25)16-15-13(4-8-19-16)20-12-21-15/h12,16,19H,2-11H2,1H3,(H,20,21)
• InChIKey: LMCWGSAAZSQTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1665359
• LogD (pH = 7.4): -1.0039611
• Log P: -0.8981365
• 摩尔折射率: 94.5425 cm^3
• 极化性: 36.46606 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.22
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2