1'-[(2-butyl-1H-imidazol-4-yl)methyl]-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 824640
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H32N6O/c1-2-3-4-19-23-13-17(26-19)14-27-11-8-22(9-12-27)20-18(24-15-25-20)7-10-28(22)21(29)16-5-6-16/h13,15-16H,2-12,14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: BFCKVFMPRUDHCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65937513
• LogD (pH = 7.4): 1.0290713
• Log P: 1.2706894
• 摩尔折射率: 112.8069 cm^3
• 极化性: 43.482246 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.42
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6