3-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 645243
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1cc3ccccc3[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-27-10-7-19-20(24-15-23-19)22(27)8-11-26(12-9-22)14-17-13-16-5-3-4-6-18(16)25-21(17)28/h3-6,13,15H,2,7-12,14H2,1H3,(H,23,24)(H,25,28)
• InChIKey: QTBVAKFMGNYCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1H-quinolin-2-one
• 别名: 3-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.858167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2710118
• LogD (pH = 7.4): 0.4605649
• Log P: 1.4510926
• 摩尔折射率: 113.72 cm^3
• 极化性: 42.491653 Å^3
• 极化表面积: 64.26 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: 1.97
• LOG S: -3.63
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3