(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2,4-difluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 461730
• Molecular Formular: C20H24F2N2O2
• Molecular Mass: 362.4135664
• Monoisotopic Mass: 362.18058446
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3c(cc(cc3)F)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H24F2N2O2/c21-16-6-3-14(18(22)9-16)5-8-19(25)23-11-15-4-7-17(12-23)24(20(15)26)10-13-1-2-13/h3,6,9,13,15,17H,1-2,4-5,7-8,10-12H2/t15-,17+/m0/s1
• InChIKey: MGMPMRHMVBCCFW-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2,4-difluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2,4-difluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(2,4-difluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5196223
• LogD (pH = 7.4): 2.5196233
• Log P: 2.5196233
• Molar Refractivity: 93.5017 cm^3
• Polarizability: 35.739597 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.7
• LOG S: -4.15
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5