1'-[(8-chloroquinolin-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 398879
• 分子式: C21H24ClN5
• 平均质量: 381.90176
• 单一同位素质量: 381.17202347
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc3c(n1)c(Cl)ccc3)nc[nH]2
• InChI: InChI=1S/C21H24ClN5/c1-26-10-7-18-20(24-14-23-18)21(26)8-11-27(12-9-21)13-16-6-5-15-3-2-4-17(22)19(15)25-16/h2-6,14H,7-13H2,1H3,(H,23,24)
• InChIKey: FPUGQTIVWIDLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(8-chloroquinolin-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(8-chloroquinolin-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(8-chloroquinolin-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0985138
• LogD (pH = 7.4): 1.5636274
• Log P: 2.4314303
• 摩尔折射率: 108.6382 cm^3
• 极化性: 43.335682 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.58
• LOG S: -2.33
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2