1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 855291
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCc1cn(nc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1cnn(c1)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-24-12-15(11-23-24)3-4-17(27)25-9-6-20(7-10-25)19-16(21-14-22-19)5-8-26(20)18(28)13-29-2/h11-12,14H,3-10,13H2,1-2H3,(H,21,22)
• InChIKey: IVOCIWHUWKYQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6044211
• LogD (pH = 7.4): -1.1618733
• Log P: -1.1497785
• 摩尔折射率: 119.0438 cm^3
• 极化性: 40.95373 Å^3
• 极化表面积: 96.35 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -3.01
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5