1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 701836
• Molecular Formular: C18H22F2N2O
• Molecular Mass: 320.3768864
• Monoisotopic Mass: 320.17001977
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O/c1-2-16(23)22-10-15(12-7-13(19)9-14(20)8-12)18-17(22)11-3-5-21(18)6-4-11/h7-9,11,15,17-18H,2-6,10H2,1H3/t15-,17-,18-/m1/s1
• InChIKey: ZADJROWLCWNBNB-KBAYOESNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-propionyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6556018
• LogD (pH = 7.4): 2.1345077
• Log P: 2.339982
• Molar Refractivity: 84.3673 cm^3
• Polarizability: 32.32887 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.92
• LOG S: -4.03
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2