(2R,3S,6R)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 500880
• Molecular Formular: C19H25FN2
• Molecular Mass: 300.4136032
• Monoisotopic Mass: 300.20017703
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC1CC1
• InChI: InChI=1S/C19H25FN2/c20-16-5-3-14(4-6-16)17-12-22(11-13-1-2-13)18-15-7-9-21(10-8-15)19(17)18/h3-6,13,15,17-19H,1-2,7-12H2/t17-,18-,19-/m1/s1
• InChIKey: RKHUSLQFIBWOII-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.70282495
• LogD (pH = 7.4): 0.13217355
• Log P: 3.050427
• Molar Refractivity: 87.1948 cm^3
• Polarizability: 33.97691 Å^3
• Polar Surface Area: 6.48 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: 3.13
• LOG S: -3.06
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3