1-(furan-2-yl)-2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethane-1,2-dione

• ChemBase编号: 561971
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(=O)c1occc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1ccco1)nc[nH]2
• InChI: InChI=1S/C19H22N4O5/c1-27-11-15(24)23-7-4-13-17(21-12-20-13)19(23)5-8-22(9-6-19)18(26)16(25)14-3-2-10-28-14/h2-3,10,12H,4-9,11H2,1H3,(H,20,21)
• InChIKey: FEOOULRYOVTBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5370065
• LogD (pH = 7.4): -1.0945607
• Log P: -1.0824671
• 摩尔折射率: 98.8204 cm^3
• 极化性: 37.535698 Å^3
• 极化表面积: 108.74 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: 6
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.28
• 极化表面积: 108.74 Å^2
• 可自由旋转的化学键: 4