1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 706010
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1ccccc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H24N4O3/c27-18(15-4-2-1-3-5-15)21(29)25-12-9-22(10-13-25)19-17(23-14-24-19)8-11-26(22)20(28)16-6-7-16/h1-5,14,16H,6-13H2,(H,23,24)
• InChIKey: YMPDOWIMZINZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione
• 别名: 2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3566505
• LogD (pH = 7.4): 0.7991097
• Log P: 0.81120396
• 摩尔折射率: 107.3753 cm^3
• 极化性: 40.973278 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.44
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3