2-methoxy-1-[1'-(oxane-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 770669
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCOCC1)nc[nH]2
• InChI: InChI=1S/C19H28N4O4/c1-26-12-16(24)23-7-2-15-17(21-13-20-15)19(23)5-8-22(9-6-19)18(25)14-3-10-27-11-4-14/h13-14H,2-12H2,1H3,(H,20,21)
• InChIKey: PKCAUJJXOAWUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(oxane-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(oxane-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): -1.8900813
• LogD (pH = 7.4): -1.4476347
• Log P: -1.4355412
• 摩尔折射率: 99.5682 cm^3
• 极化性: 38.29152 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.83
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 3