2-methoxy-1-[1'-(1,2-oxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 739270
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1nocc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccon1)nc[nH]2
• InChI: InChI=1S/C17H21N5O4/c1-25-10-14(23)22-6-2-12-15(19-11-18-12)17(22)4-7-21(8-5-17)16(24)13-3-9-26-20-13/h3,9,11H,2,4-8,10H2,1H3,(H,18,19)
• InChIKey: MYYUDUHSDYLFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(1,2-oxazole-3-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'-(1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 1'-(isoxazol-3-ylcarbonyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7065161
• LogD (pH = 7.4): -1.2640704
• Log P: -1.2519768
• 摩尔折射率: 92.558 cm^3
• 极化性: 34.56434 Å^3
• 极化表面积: 104.56 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: 6
• 质子供体: 1
• Log P: -2.09
• LOG S: -1.34
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 3