1-[1'-(4-methylquinolin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 777094
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc3c(c(c1)C)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1cc(C)c3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C23H27N5O/c1-3-21(29)28-11-8-19-22(25-15-24-19)23(28)9-12-27(13-10-23)20-14-16(2)17-6-4-5-7-18(17)26-20/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,25)
• InChIKey: IRGHOESDDVVIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-methylquinolin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(4-methylquinolin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(4-methylquinolin-2-yl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4225364
• LogD (pH = 7.4): 2.8712487
• Log P: 2.9478698
• 摩尔折射率: 114.4943 cm^3
• 极化性: 44.417606 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2