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

• ChemBase编号: 731615
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1cc([nH]c1)C#N)CC2
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C20H28N6/c1-15(2)12-26-6-3-18-19(24-14-23-18)20(26)4-7-25(8-5-20)13-16-9-17(10-21)22-11-16/h9,11,14-15,22H,3-8,12-13H2,1-2H3,(H,23,24)
• InChIKey: OXZSTTRFIZTDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methylpropyl)-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-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]-1H-pyrrole-2-carbonitrile
• 别名: 4-[(5-isobutyl-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: 12.853662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0469782
• LogD (pH = 7.4): 0.6340127
• Log P: 1.6885436
• 摩尔折射率: 104.5364 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.56
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 4