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

• ChemBase编号: 630905
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)C)nc[nH]2
• InChI: InChI=1S/C17H23N5O2/c1-3-22-7-4-13-15(19-11-18-13)17(22)5-8-21(9-6-17)16(23)14-10-12(2)24-20-14/h10-11H,3-9H2,1-2H3,(H,18,19)
• InChIKey: KYPBDUWLRXFDHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6117543
• LogD (pH = 7.4): -0.16370954
• Log P: 0.25161967
• 摩尔折射率: 91.7317 cm^3
• 极化性: 33.92814 Å^3
• 极化表面积: 78.26 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: -0.54
• LOG S: -2.44
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2