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

• ChemBase编号: 397035
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H26N4O4/c1-3-17(25)24-9-6-15-18(22-13-21-15)20(24)7-10-23(11-8-20)19(26)16-5-4-14(28-16)12-27-2/h4-5,13H,3,6-12H2,1-2H3,(H,21,22)
• InChIKey: YDYLCSKVNBHCBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7262456
• LogD (pH = 7.4): -0.283785
• Log P: -0.27169064
• 摩尔折射率: 103.497 cm^3
• 极化性: 39.0477 Å^3
• 极化表面积: 91.67 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: 1
• Log P: 0.39
• LOG S: -2.35
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 4