1-[1'-(5-propyl-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: 706639
• 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)c1noc(c1)CCC)CC2
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H27N5O3/c1-3-5-14-12-16(23-28-14)19(27)24-10-7-20(8-11-24)18-15(21-13-22-18)6-9-25(20)17(26)4-2/h12-13H,3-11H2,1-2H3,(H,21,22)
• InChIKey: NNIQLQWANWATRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-propyl-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-propyl-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: 5-propionyl-1'-[(5-propylisoxazol-3-yl)carbonyl]-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): 0.33477804
• LogD (pH = 7.4): 0.7772386
• Log P: 0.789333
• 摩尔折射率: 105.0062 cm^3
• 极化性: 39.236984 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4
• 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: -3.37
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4