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

• ChemBase编号: 777616
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1onc(c1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C)nc[nH]2
• InChI: InChI=1S/C18H23N5O3/c1-3-15(24)23-7-4-13-16(20-11-19-13)18(23)5-8-22(9-6-18)17(25)14-10-12(2)21-26-14/h10-11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: OVKPQSCAFRQATJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1663545
• LogD (pH = 7.4): -0.7238928
• Log P: -0.7117984
• 摩尔折射率: 95.5725 cm^3
• 极化性: 35.574615 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.09
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2