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

• ChemBase ID: 653334
• Molecular Formular: C22H19F2N3O2
• Molecular Mass: 395.4019664
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(3,4-difluorophenyl)-5-[3-(1H-indol-3-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(3,4-difluorophenyl)-5-[3-(1H-indol-3-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(3,4-difluorophenyl)-5-[3-(1H-indol-3-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8451226
• LogD (pH = 7.4): 2.8451226
• Log P: 2.8451226
• Molar Refractivity: 102.9222 cm^3
• Polarizability: 40.13114 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.14
• LOG S: -5.31
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4