3-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol

• ChemBase编号: 717676
• 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)c1c(c(O)ccc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1C)O)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H26N4O3/c1-14-16(3-2-4-18(14)27)21(29)25-11-8-22(9-12-25)19-17(23-13-24-19)7-10-26(22)20(28)15-5-6-15/h2-4,13,15,27H,5-12H2,1H3,(H,23,24)
• InChIKey: ZBEDZPZQHPDZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol
• IUPAC传统名: 3-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol
• 别名: 3-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.27724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70677555
• LogD (pH = 7.4): 1.1436204
• Log P: 1.1614013
• 摩尔折射率: 109.4559 cm^3
• 极化性: 41.239964 Å^3
• 极化表面积: 89.53 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: 0.63
• LOG S: -2.03
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2