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

• ChemBase ID: 613357
• 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)CC1CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC1CC1
• InChI: InChI=1S/C20H24F2N2O/c21-15-8-14(9-16(22)10-15)17-11-24(18(25)7-12-1-2-12)19-13-3-5-23(6-4-13)20(17)19/h8-10,12-13,17,19-20H,1-7,11H2/t17-,19+,20+/m0/s1
• InChIKey: VHSCLEOXQKMCFO-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclopropyl-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-(cyclopropylacetyl)-3-(3,5-difluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9234636
• LogD (pH = 7.4): 2.4023697
• Log P: 2.6078439
• Molar Refractivity: 91.7147 cm^3
• Polarizability: 35.276863 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.53
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3