1'-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 853505
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)CC(O3)(C)C)nc[nH]2
• InChI: InChI=1S/C23H32N4O/c1-4-27-10-7-19-21(25-16-24-19)23(27)8-11-26(12-9-23)15-17-5-6-20-18(13-17)14-22(2,3)28-20/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: NNNFQYLGULSWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3086694
• LogD (pH = 7.4): 1.4363765
• Log P: 2.524436
• 摩尔折射率: 114.0127 cm^3
• 极化性: 43.90654 Å^3
• 极化表面积: 44.39 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: 2.95
• LOG S: -3.49
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3