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

• ChemBase编号: 748416
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1onc(c1)C)nc[nH]2
• InChI: InChI=1S/C18H25N5O2/c1-3-16(24)23-7-4-15-17(20-12-19-15)18(23)5-8-22(9-6-18)11-14-10-13(2)21-25-14/h10,12H,3-9,11H2,1-2H3,(H,19,20)
• InChIKey: WCFXNQFMRWVUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-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-oxazol-5-yl)methyl]-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)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3888113
• LogD (pH = 7.4): -0.49446934
• Log P: -0.06839412
• 摩尔折射率: 95.2434 cm^3
• 极化性: 36.033226 Å^3
• 极化表面积: 78.26 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: -0.14
• LOG S: -2.89
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3