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

• ChemBase编号: 357500
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N4O3/c25-12-16-4-3-15(27-16)11-23-9-6-20(7-10-23)18-17(21-13-22-18)5-8-24(20)19(26)14-1-2-14/h3-4,13-14,25H,1-2,5-12H2,(H,21,22)
• InChIKey: DUBCQGUPWYXITL-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'-ylmethyl}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'-ylmethyl}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]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 12.332094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.747455
• LogD (pH = 7.4): -0.785745
• Log P: -0.19215243
• 摩尔折射率: 101.189 cm^3
• 极化性: 38.72613 Å^3
• 极化表面积: 85.6 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: 2
• Log P: -0.65
• LOG S: -2.66
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 4