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

• ChemBase编号: 396027
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1cc([nH]c1)C#N)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1c[nH]c(c1)C#N)nc[nH]2
• InChI: InChI=1S/C20H28N6/c1-2-3-7-26-8-4-18-19(24-15-23-18)20(26)5-9-25(10-6-20)14-16-11-17(12-21)22-13-16/h11,13,15,22H,2-10,14H2,1H3,(H,23,24)
• InChIKey: LUXYAYWVEGLRJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.853663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9834471
• LogD (pH = 7.4): 0.7087684
• Log P: 1.7681395
• 摩尔折射率: 104.6658 cm^3
• 极化性: 39.890156 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: 1.97
• LOG S: -2.71
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5