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

• ChemBase编号: 622782
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C23H28N4O/c1-17-6-7-21(28-17)19-5-3-4-18(14-19)15-27-12-9-23(10-13-27)22-20(24-16-25-22)8-11-26(23)2/h3-7,14,16H,8-13,15H2,1-2H3,(H,24,25)
• InChIKey: FRCUVQJOOHUNPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5405943
• LogD (pH = 7.4): 1.3024247
• Log P: 2.4952924
• 摩尔折射率: 113.1111 cm^3
• 极化性: 44.439655 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: 2.99
• LOG S: -3.49
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 3