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

• ChemBase编号: 653326
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)CC)CC2)c(nc(o1)C)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1oc(nc1C)C)nc[nH]2
• InChI: InChI=1S/C19H25N5O3/c1-4-15(25)24-8-5-14-17(21-11-20-14)19(24)6-9-23(10-7-19)18(26)16-12(2)22-13(3)27-16/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: NGADFLDLLRWLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(dimethyl-1,3-oxazole-5-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'-(dimethyl-1,3-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(2,4-dimethyl-1,3-oxazol-5-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): -1.4659436
• LogD (pH = 7.4): -1.0234821
• Log P: -1.0113877
• 摩尔折射率: 99.2806 cm^3
• 极化性: 37.32992 Å^3
• 极化表面积: 95.33 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: -1.27
• LOG S: -2.13
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2