(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

• ChemBase编号: 596303
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(C(=O)N2C(C=CC2)CO)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C15H18N2O3/c1-20-14-12(8-10-4-2-6-13(10)16-14)15(19)17-7-3-5-11(17)9-18/h3,5,8,11,18H,2,4,6-7,9H2,1H3
• InChIKey: CCJWCQQZZMLIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol
• IUPAC传统名: (1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,5-dihydropyrrol-2-yl)methanol
• 别名: {1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.052183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0967834
• LogD (pH = 7.4): 1.0973027
• Log P: 1.0973094
• 摩尔折射率: 76.3191 cm^3
• 极化性: 28.312391 Å^3
• 极化表面积: 62.66 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: 0.63
• LOG S: -1.74
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3