(1S,4S)-2-(3,4-difluorophenyl)-5-[3-(3-methoxyphenyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 527084
• 分子式: C21H20F2N2O3
• 平均质量: 386.3919064
• 单一同位素质量: 386.14419895
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)CCc1cc(OC)ccc1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H20F2N2O3/c1-28-16-4-2-3-13(9-16)5-8-20(26)24-12-15-11-19(24)21(27)25(15)14-6-7-17(22)18(23)10-14/h2-4,6-7,9-10,15,19H,5,8,11-12H2,1H3/t15-,19-/m0/s1
• InChIKey: XWKPMYVUZNFNBK-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3,4-difluorophenyl)-5-[3-(3-methoxyphenyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3,4-difluorophenyl)-5-[3-(3-methoxyphenyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3,4-difluorophenyl)-5-[3-(3-methoxyphenyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.163217
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5886893
• LogD (pH = 7.4): 2.5886893
• Log P: 2.5886893
• 摩尔折射率: 98.2989 cm^3
• 极化性: 37.525284 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4