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

• ChemBase ID: 358168
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: N1(C(=O)N2CCCC2)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25F2N3O/c21-15-9-14(10-16(22)11-15)17-12-25(20(26)24-5-1-2-6-24)18-13-3-7-23(8-4-13)19(17)18/h9-11,13,17-19H,1-8,12H2/t17-,18-,19-/m1/s1
• InChIKey: YRHSMLMYESICMT-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(pyrrolidin-1-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53509945
• LogD (pH = 7.4): 1.9761478
• Log P: 2.1590502
• Molar Refractivity: 95.7515 cm^3
• Polarizability: 36.430786 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.29
• LOG S: -4.64
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1