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

• ChemBase编号: 487207
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1cc([nH]c1)C#N)CC2
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C18H22N6O/c1-13(25)24-5-2-16-17(22-12-21-16)18(24)3-6-23(7-4-18)11-14-8-15(9-19)20-10-14/h8,10,12,20H,2-7,11H2,1H3,(H,21,22)
• InChIKey: POFVKCIGHVSGFM-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}-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}-1H-pyrrole-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]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.322441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8589256
• LogD (pH = 7.4): -0.9104129
• Log P: -0.32886523
• 摩尔折射率: 95.0634 cm^3
• 极化性: 35.973457 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.17
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 2