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

• ChemBase编号: 475180
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(onc1CC)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1c(CC)noc1C)nc[nH]2
• InChI: InChI=1S/C20H27N5O3/c1-4-14-17(13(3)28-23-14)19(27)24-10-7-20(8-11-24)18-15(21-12-22-18)6-9-25(20)16(26)5-2/h12H,4-11H2,1-3H3,(H,21,22)
• InChIKey: RAQONEHNHSDFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-ethyl-5-methyl-1,2-oxazole-4-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-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(3-ethyl-5-methylisoxazol-4-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): -0.18626429
• LogD (pH = 7.4): 0.25620314
• Log P: 0.26829758
• 摩尔折射率: 105.4716 cm^3
• 极化性: 39.157036 Å^3
• 极化表面积: 95.33 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: 0.0
• LOG S: -3.31
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3