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

• ChemBase编号: 855506
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1noc3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C21H27N5O3/c1-2-17(27)26-10-7-15-19(23-13-22-15)21(26)8-11-25(12-9-21)20(28)18-14-5-3-4-6-16(14)29-24-18/h13H,2-12H2,1H3,(H,22,23)
• InChIKey: RAQDHIROSCRXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-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'-(4,5,6,7-tetrahydro-1,2-benzoxazole-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'-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 0.3844735
• LogD (pH = 7.4): 0.8269341
• Log P: 0.8390284
• 摩尔折射率: 108.2452 cm^3
• 极化性: 40.27796 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: 0.23
• LOG S: -3.6
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2