1-{1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 505589
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)CCC(c1ccc(o1)C)C)nc[nH]2
• InChI: InChI=1S/C22H32N4O2/c1-4-20(27)26-12-8-18-21(24-15-23-18)22(26)9-13-25(14-10-22)11-7-16(2)19-6-5-17(3)28-19/h5-6,15-16H,4,7-14H2,1-3H3,(H,23,24)
• InChIKey: IJVDYBIAUFCXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[3-(5-methylfuran-2-yl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[3-(5-methyl-2-furyl)butyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6011649
• LogD (pH = 7.4): 0.30879086
• Log P: 1.7177924
• 摩尔折射率: 110.8546 cm^3
• 极化性: 42.345318 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.21
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5