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

• ChemBase编号: 615821
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1oc(c3c(F)cccc3)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(o1)c1ccccc1F)nc[nH]2
• InChI: InChI=1S/C22H25FN4O/c1-26-11-8-19-21(25-15-24-19)22(26)9-12-27(13-10-22)14-16-6-7-20(28-16)17-4-2-3-5-18(17)23/h2-7,15H,8-14H2,1H3,(H,24,25)
• InChIKey: JCYJPTRZVJNBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.858274
• LogD (pH = 7.4): 0.8087689
• Log P: 2.358434
• 摩尔折射率: 108.0553 cm^3
• 极化性: 42.292923 Å^3
• 极化表面积: 48.3 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.56
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 3