(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 790546
• Molecular Formular: C20H24F2N2O
• Molecular Mass: 346.4141664
• Monoisotopic Mass: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C1(CC1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H24F2N2O/c1-20(4-5-20)19(25)24-11-16(13-8-14(21)10-15(22)9-13)18-17(24)12-2-6-23(18)7-3-12/h8-10,12,16-18H,2-7,11H2,1H3/t16-,17-,18-/m1/s1
• InChIKey: VBJIMYSDIGSJJW-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.355159
• LogD (pH = 7.4): 2.7937245
• Log P: 2.9752567
• Molar Refractivity: 91.6406 cm^3
• Polarizability: 35.276863 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: 3.29
• LOG S: -4.54
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2