1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 743365
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1c(O)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1ccccc1O
• InChI: InChI=1S/C22H26N4O3/c27-18-4-2-1-3-16(18)13-19(28)25-11-8-22(9-12-25)20-17(23-14-24-20)7-10-26(22)21(29)15-5-6-15/h1-4,14-15,27H,5-13H2,(H,23,24)
• InChIKey: CECUSFPTTIBLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2-hydroxyphenyl)ethanone
• 别名: 2-{2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.285906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1735211
• LogD (pH = 7.4): 0.6104761
• Log P: 0.6281453
• 摩尔折射率: 108.4661 cm^3
• 极化性: 41.52495 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.17
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3