3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propane-1,2-diol

• ChemBase编号: 761217
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)CC(O)CO
• Canonical SMILES: OCC(CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)O
• InChI: InChI=1S/C18H28N4O3/c23-11-14(24)10-21-8-5-18(6-9-21)16-15(19-12-20-16)4-7-22(18)17(25)13-2-1-3-13/h12-14,23-24H,1-11H2,(H,19,20)
• InChIKey: NQQWDMYFIABQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propane-1,2-diol
• IUPAC传统名: 3-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propane-1,2-diol
• 别名: 3-[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 12.340324
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.595296
• LogD (pH = 7.4): -1.6416776
• Log P: -1.0053918
• 摩尔折射率: 94.3479 cm^3
• 极化性: 36.582016 Å^3
• 极化表面积: 92.69 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: 3
• Log P: -0.83
• LOG S: -2.34
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4