1'-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 700594
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1cc3c(n(cn3)C)nc1)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cnc3c(c1)ncn3C)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-24-13-23-17-10-15(12-22-19(17)24)20(27)25-8-6-21(7-9-25)16-5-3-2-4-14(16)11-18(21)26/h2-5,10,12-13,18,26H,6-9,11H2,1H3
• InChIKey: ZKDXVVKJWRTCHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3206481
• LogD (pH = 7.4): 1.3210773
• Log P: 1.3210828
• 摩尔折射率: 102.5479 cm^3
• 极化性: 39.25495 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 1