2-(3-methyl-1,2-oxazol-5-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 644559
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1onc(c1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1onc(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-9-13(24-20-12)10-15(23)22-7-4-17(5-8-22)16-14(18-11-19-16)3-6-21(17)2/h9,11H,3-8,10H2,1-2H3,(H,18,19)
• InChIKey: LTUGFVSCKFXZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 5-methyl-1'-[(3-methylisoxazol-5-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4162734
• LogD (pH = 7.4): -1.0102475
• Log P: -0.6590633
• 摩尔折射率: 90.7258 cm^3
• 极化性: 34.12432 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: -0.07
• LOG S: -2.85
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2