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

• ChemBase编号: 464403
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1Cc3c(OC1)cccc3)CC2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H26N4O2/c1-24-9-6-17-19(23-14-22-17)21(24)7-10-25(11-8-21)20(26)16-12-15-4-2-3-5-18(15)27-13-16/h2-5,14,16H,6-13H2,1H3,(H,22,23)
• InChIKey: BWFQPQKWYIRZQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7644957
• LogD (pH = 7.4): 0.6415255
• Log P: 0.99270964
• 摩尔折射率: 103.9669 cm^3
• 极化性: 39.97823 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1