5-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-2-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 716191
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1[nH]c(c(c1)C#N)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cc(c([nH]1)C)C#N)nc[nH]2
• InChI: InChI=1S/C21H30N6/c1-3-4-8-27-9-5-19-20(24-15-23-19)21(27)6-10-26(11-7-21)14-18-12-17(13-22)16(2)25-18/h12,15,25H,3-11,14H2,1-2H3,(H,23,24)
• InChIKey: GWVNIJMUSQNTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-2-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-2-methyl-1H-pyrrole-3-carbonitrile
• 别名: 5-[(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-2-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.949875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5029634
• LogD (pH = 7.4): 1.1449661
• Log P: 1.9677007
• 摩尔折射率: 109.8155 cm^3
• 极化性: 41.654625 Å^3
• 极化表面积: 74.74 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: 2.49
• LOG S: -3.26
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5