1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 862511
• 分子式: C22H36N6
• 平均质量: 384.56144
• 单一同位素质量: 384.30014518
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)(C)C)nc[nH]2)C
• InChI: InChI=1S/C22H36N6/c1-16(2)13-28-9-6-18-20(24-15-23-18)22(28)7-10-27(11-8-22)14-17-12-19(26-25-17)21(3,4)5/h12,15-16H,6-11,13-14H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: FNSASMASLWKVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-tert-butyl-1H-pyrazol-3-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: 12.910196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5766823
• LogD (pH = 7.4): 1.9952881
• Log P: 2.6832755
• 摩尔折射率: 115.8871 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.27
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5