1-{1'-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 384126
• 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)Cn1c(c(nc1)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1cnc(c1C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-14-15(2)25(13-23-14)10-17(27)24-8-5-20(6-9-24)19-16(21-12-22-19)4-7-26(20)18(28)11-29-3/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: APXUOULEXJBRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[2-(4,5-dimethylimidazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3499565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1513226
• LogD (pH = 7.4): -1.9061954
• Log P: -1.7458346
• 摩尔折射率: 107.9091 cm^3
• 极化性: 40.889267 Å^3
• 极化表面积: 96.35 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: 1
• Log P: -0.03
• LOG S: -3.4
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4