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

• ChemBase编号: 438820
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1noc(c1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)CC)nc[nH]2
• InChI: InChI=1S/C19H25N5O3/c1-3-13-11-15(22-27-13)18(26)23-9-6-19(7-10-23)17-14(20-12-21-17)5-8-24(19)16(25)4-2/h11-12H,3-10H2,1-2H3,(H,20,21)
• InChIKey: IRMPJTQFZXOUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-ethyl-1,2-oxazole-3-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'-(5-ethyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(5-ethylisoxazol-3-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): -0.10979064
• LogD (pH = 7.4): 0.33266994
• Log P: 0.3447643
• 摩尔折射率: 100.4052 cm^3
• 极化性: 37.406185 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: -0.46
• LOG S: -2.82
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3