1'-(2,3-dihydro-1-benzofuran-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 638000
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc3c(OCC3)cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)CCO3)nc[nH]2
• InChI: InChI=1S/C22H28N4O2/c1-2-9-26-10-5-18-20(24-15-23-18)22(26)7-11-25(12-8-22)21(27)17-3-4-19-16(14-17)6-13-28-19/h3-4,14-15H,2,5-13H2,1H3,(H,23,24)
• InChIKey: UATOPEOVJJBHHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5611823
• LogD (pH = 7.4): 0.9878136
• Log P: 1.7064023
• 摩尔折射率: 109.8088 cm^3
• 极化性: 41.52378 Å^3
• 极化表面积: 61.46 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: 2.2
• LOG S: -3.85
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3