2-{1-[3-(3,4-difluorophenyl)propanoyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 630687
• 分子式: C16H20F2N2O3
• 平均质量: 326.3384064
• 单一同位素质量: 326.14419895
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O3/c17-13-3-1-11(7-14(13)18)2-4-15(21)20-6-5-19-9-12(10-20)8-16(22)23/h1,3,7,12,19H,2,4-6,8-10H2,(H,22,23)
• InChIKey: OOCYXISTEDDORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(3,4-difluorophenyl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[3-(3,4-difluorophenyl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• 别名: {1-[3-(3,4-difluorophenyl)propanoyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.976119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3712827
• LogD (pH = 7.4): -1.3751096
• Log P: -1.3644638
• 摩尔折射率: 80.3186 cm^3
• 极化性: 30.729183 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.37
• LOG S: -2.75
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5