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

• ChemBase编号: 357851
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1cn(c(c1)C#N)CC)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H26N6O/c1-3-25-13-16(10-17(25)11-21)12-24-8-5-20(6-9-24)19-18(22-14-23-19)4-7-26(20)15(2)27/h10,13-14H,3-9,12H2,1-2H3,(H,22,23)
• InChIKey: WAROHQLZXANAKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3324332
• LogD (pH = 7.4): -0.36755523
• Log P: 0.2516188
• 摩尔折射率: 104.7087 cm^3
• 极化性: 39.570522 Å^3
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.52
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 3