1-ethyl-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: 484256
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1cn(c(c1)C#N)CC)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C22H32N6/c1-4-27-15-18(11-19(27)12-23)14-26-9-6-22(7-10-26)21-20(24-16-25-21)5-8-28(22)13-17(2)3/h11,15-17H,4-10,13-14H2,1-3H3,(H,24,25)
• InChIKey: DFAZZUQIIYDBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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: 1-ethyl-4-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]pyrrole-2-carbonitrile
• 别名: 1-ethyl-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: 12.955422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4228101
• LogD (pH = 7.4): 1.2599963
• Log P: 2.2690277
• 摩尔折射率: 114.1817 cm^3
• 极化性: 43.494507 Å^3
• 极化表面积: 63.88 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: 1
• Log P: 1.95
• LOG S: -2.9
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 5