1-{4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 627769
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: C1(C(=O)N2CC(CN(C(=O)C)CC2)O)(CC1)c1c(F)cccc1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c1-12(21)19-8-9-20(11-13(22)10-19)16(23)17(6-7-17)14-4-2-3-5-15(14)18/h2-5,13,22H,6-11H2,1H3
• InChIKey: YJQNKLRVQIPEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.478296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47305912
• LogD (pH = 7.4): 0.47305918
• Log P: 0.4730592
• 摩尔折射率: 82.7547 cm^3
• 极化性: 31.887613 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.35
• LOG S: -3.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2