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

• ChemBase编号: 724032
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)nc[nH]2)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)12-26-8-5-18-21(24-14-23-18)22(26)6-9-25(10-7-22)13-17-3-4-19-20(11-17)28-15-27-19/h3-4,11,14,16H,5-10,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: CWANITXFXDBJHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.258587
• LogD (pH = 7.4): 1.4272349
• Log P: 2.4557958
• 摩尔折射率: 109.9454 cm^3
• 极化性: 42.808743 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.32
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4