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

• ChemBase编号: 599685
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C1Cc3c(OC1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C1COc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H28N4O2/c1-2-26-10-7-18-20(24-15-23-18)22(26)8-11-25(12-9-22)21(27)17-13-16-5-3-4-6-19(16)28-14-17/h3-6,15,17H,2,7-14H2,1H3,(H,23,24)
• InChIKey: SVLBVJKCJYRLGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64018023
• LogD (pH = 7.4): 0.8489809
• Log P: 1.3495176
• 摩尔折射率: 108.7155 cm^3
• 极化性: 41.818867 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2