1'-(2,3-dihydro-1H-inden-2-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 384230
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C1Cc3c(C1)cccc3)nc[nH]2)C
• InChI: InChI=1S/C23H32N4/c1-17(2)15-27-10-7-21-22(25-16-24-21)23(27)8-11-26(12-9-23)20-13-18-5-3-4-6-19(18)14-20/h3-6,16-17,20H,7-15H2,1-2H3,(H,24,25)
• InChIKey: PLUYYMYVQMSJQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7990692
• LogD (pH = 7.4): 1.0450888
• Log P: 3.220879
• 摩尔折射率: 111.9133 cm^3
• 极化性: 43.176804 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.02
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3