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

• ChemBase编号: 629716
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H24N4O4/c25-11-14-3-4-16(28-14)19(27)23-9-6-20(7-10-23)17-15(21-12-22-17)5-8-24(20)18(26)13-1-2-13/h3-4,12-13,25H,1-2,5-11H2,(H,21,22)
• InChIKey: UGQIKUZLDGBUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)furan-2-yl]methanol
• IUPAC传统名: [5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)furan-2-yl]methanol
• 别名: (5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 12.328302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2901102
• LogD (pH = 7.4): -0.8476513
• Log P: -0.83555675
• 摩尔折射率: 101.5181 cm^3
• 极化性: 38.26457 Å^3
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.72
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 3