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

• ChemBase编号: 744150
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C22H33N5/c1-4-18-5-6-19(23-13-18)15-26-11-8-22(9-12-26)21-20(24-16-25-21)7-10-27(22)14-17(2)3/h5-6,13,16-17H,4,7-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: RALRFMATQBXVHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7136888
• LogD (pH = 7.4): 1.8995692
• Log P: 2.6543517
• 摩尔折射率: 111.1416 cm^3
• 极化性: 43.070816 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -1.6
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5