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

• ChemBase编号: 531281
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N4O3/c26-13-17-5-4-16(28-17)12-24-10-7-21(8-11-24)19-18(22-14-23-19)6-9-25(21)20(27)15-2-1-3-15/h4-5,14-15,26H,1-3,6-13H2,(H,22,23)
• InChIKey: XASPTCAQZHLZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{5-cyclobutanecarbonyl-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-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}furan-2-yl)methanol
• 别名: (5-{[5-(cyclobutylcarbonyl)-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): -2.3028867
• LogD (pH = 7.4): -0.34117636
• Log P: 0.25241622
• 摩尔折射率: 105.79 cm^3
• 极化性: 40.561924 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: -0.08
• LOG S: -3.25
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 4