5-(2-methylpropyl)-1'-(2-propyl-1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 638256
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H31N5OS/c1-4-5-18-24-17(13-28-18)20(27)25-10-7-21(8-11-25)19-16(22-14-23-19)6-9-26(21)12-15(2)3/h13-15H,4-12H2,1-3H3,(H,22,23)
• InChIKey: ZFMLHJMCRBMJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(2-propyl-1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(2-propyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.043032333
• LogD (pH = 7.4): 1.6104159
• Log P: 2.5019703
• 摩尔折射率: 113.0126 cm^3
• 极化性: 43.057926 Å^3
• 极化表面积: 65.12 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: 1.96
• LOG S: -3.79
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5