5-butyl-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 860475
• 分子式: C22H36N6
• 平均质量: 384.56144
• 单一同位素质量: 384.30014518
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)(C)C)nc[nH]2
• InChI: InChI=1S/C22H36N6/c1-5-6-10-28-11-7-18-20(24-16-23-18)22(28)8-12-27(13-9-22)15-17-14-19(26-25-17)21(2,3)4/h14,16H,5-13,15H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: VXLGVBDINNNDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.9102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51368463
• LogD (pH = 7.4): 2.0660062
• Log P: 2.7628713
• 摩尔折射率: 116.0165 cm^3
• 极化性: 44.446568 Å^3
• 极化表面积: 63.84 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: 2.85
• LOG S: -3.43
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6