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

• ChemBase编号: 332044
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1cc([nH]c1)C#N)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1c[nH]c(c1)C#N)nc[nH]2
• InChI: InChI=1S/C19H24N6O2/c1-27-12-17(26)25-5-2-16-18(23-13-22-16)19(25)3-6-24(7-4-19)11-14-8-15(9-20)21-10-14/h8,10,13,21H,2-7,11-12H2,1H3,(H,22,23)
• InChIKey: GPYICKLBYIMXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methoxyacetyl)-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-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]-1H-pyrrole-2-carbonitrile
• 别名: 4-{[5-(methoxyacetyl)-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: 12.322422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.033034
• LogD (pH = 7.4): -1.084532
• Log P: -0.5029868
• 摩尔折射率: 101.5168 cm^3
• 极化性: 38.522205 Å^3
• 极化表面积: 101.04 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.31
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 4