4-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

• ChemBase编号: 462171
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: N1(C(=O)CCC(=O)O)CC(CN(Cc2ccc(F)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCC(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O4/c17-13-3-1-12(2-4-13)9-18-7-8-19(11-14(20)10-18)15(21)5-6-16(22)23/h1-4,14,20H,5-11H2,(H,22,23)
• InChIKey: CBIYMJHANIAOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• 别名: 4-[4-(4-fluorobenzyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid

理论计算性质

JChem

• Acid pKa: 4.0476127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2161531
• LogD (pH = 7.4): -2.655613
• Log P: -2.2335658
• 摩尔折射率: 81.9942 cm^3
• 极化性: 31.638706 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.87
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5