3-[(2-fluorophenyl)methoxy]-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine

• ChemBase编号: 785074
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c1(C(=O)N2CC(C2)OCc2c(F)cccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C20H21FN2O3/c1-25-19-16(9-13-6-4-8-18(13)22-19)20(24)23-10-15(11-23)26-12-14-5-2-3-7-17(14)21/h2-3,5,7,9,15H,4,6,8,10-12H2,1H3
• InChIKey: FJADVKDOFBTOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methoxy]-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine
• IUPAC传统名: 3-[(2-fluorophenyl)methoxy]-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine
• 别名: 3-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• Log P: 3.0803952
• 摩尔折射率: 95.5807 cm^3
• 极化性: 36.047417 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0798647
• LogD (pH = 7.4): 3.0803885

Provided by Chembridge

• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0