2-methoxy-1-{1'-[5-(methoxymethyl)furan-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 844944
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)COC)nc[nH]2
• InChI: InChI=1S/C20H26N4O5/c1-27-11-14-3-4-16(29-14)19(26)23-9-6-20(7-10-23)18-15(21-13-22-18)5-8-24(20)17(25)12-28-2/h3-4,13H,5-12H2,1-2H3,(H,21,22)
• InChIKey: WWBHSSOCRQYGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[5-(methoxymethyl)furan-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[5-(methoxymethyl)furan-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[5-(methoxymethyl)-2-furoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

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): -1.6008874
• LogD (pH = 7.4): -1.1584415
• Log P: -1.146348
• 摩尔折射率: 105.3235 cm^3
• 极化性: 39.78163 Å^3
• 极化表面积: 100.9 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: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.24
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 5