4-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 691387
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C1C3(OC(=O)C1)CCCC3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C1CC(=O)OC31CCCC3)nc[nH]2
• InChI: InChI=1S/C21H30N4O3/c1-2-25-10-5-16-18(23-14-22-16)20(25)8-11-24(12-9-20)19(27)15-13-17(26)28-21(15)6-3-4-7-21/h14-15H,2-13H2,1H3,(H,22,23)
• InChIKey: RTXAZIFPJLXKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5121902
• LogD (pH = 7.4): -0.023028912
• Log P: 0.47750777
• 摩尔折射率: 104.8946 cm^3
• 极化性: 40.821243 Å^3
• 极化表面积: 78.53 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: 0.8
• LOG S: -2.7
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2