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

• ChemBase编号: 695232
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CCOCC)CC2
• Canonical SMILES: CCOCCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C20H30N4O3/c1-2-27-13-7-17(25)23-11-8-20(9-12-23)18-16(21-14-22-18)6-10-24(20)19(26)15-4-3-5-15/h14-15H,2-13H2,1H3,(H,21,22)
• InChIKey: IOVUAQQKQWSUJO-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.49291557
• LogD (pH = 7.4): -0.050455675
• Log P: -0.038361397
• 摩尔折射率: 102.2657 cm^3
• 极化性: 39.400085 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.72
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5