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

• ChemBase编号: 653334
• 分子式: C22H19F2N3O2
• 平均质量: 395.4019664
• 单一同位素质量: 395.1445333
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)CCc1c[nH]c2c1cccc2)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1C(=O)N2c1ccc(c(c1)F)F)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19F2N3O2/c23-17-7-6-14(9-18(17)24)27-15-10-20(22(27)29)26(12-15)21(28)8-5-13-11-25-19-4-2-1-3-16(13)19/h1-4,6-7,9,11,15,20,25H,5,8,10,12H2/t15-,20-/m0/s1
• InChIKey: GEBMPTLTEFFXTE-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122008
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8451226
• LogD (pH = 7.4): 2.8451226
• Log P: 2.8451226
• 摩尔折射率: 102.9222 cm^3
• 极化性: 40.13114 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.31
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4