3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 459071
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1C(CC1)c1ccc(cc1)F)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCC1c1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-13(2)25-12-18-17(21(25)26)10-15(20(23-18)27-3)11-24-9-8-19(24)14-4-6-16(22)7-5-14/h4-7,10,13,19H,8-9,11-12H2,1-3H3
• InChIKey: YMNAQMSQCIZGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-6-isopropyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-6-isopropyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.999699
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2837222
• LogD (pH = 7.4): 2.8386211
• Log P: 2.8532078
• 摩尔折射率: 102.6877 cm^3
• 极化性: 38.83545 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5