6-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 575664
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)c2c(C1)nccc2)CC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C19H19FN2O2/c20-15-4-1-3-14(11-15)19(6-9-24-10-7-19)13-22-12-17-16(18(22)23)5-2-8-21-17/h1-5,8,11H,6-7,9-10,12-13H2
• InChIKey: OEQRUYAMCMSSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.982996
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9619701
• LogD (pH = 7.4): 1.9625511
• Log P: 1.9625586
• 摩尔折射率: 88.8083 cm^3
• 极化性: 33.6515 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.1
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3