2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,3-dihydro-1H-isoindole

• ChemBase编号: 369620
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: c1(C(=O)N2Cc3c(C2)cccc3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H18N2O2/c1-22-17-15(9-12-7-4-8-16(12)19-17)18(21)20-10-13-5-2-3-6-14(13)11-20/h2-3,5-6,9H,4,7-8,10-11H2,1H3
• InChIKey: PPFMVGBDIDTYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,3-dihydroisoindole
• 别名: 3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.847126
• LogD (pH = 7.4): 2.8476474
• Log P: 2.847654
• 摩尔折射率: 85.1742 cm^3
• 极化性: 31.967491 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.68
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2