3-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}pyridin-2-amine

• ChemBase ID: 521794
• Molecular Formular: C21H25FN4
• Molecular Mass: 352.4484032
• Monoisotopic Mass: 352.20632504
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1c(nccc1)N
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1N
• InChI: InChI=1S/C21H25FN4/c22-17-5-3-14(4-6-17)18-13-26(12-16-2-1-9-24-21(16)23)19-15-7-10-25(11-8-15)20(18)19/h1-6,9,15,18-20H,7-8,10-13H2,(H2,23,24)/t18-,19+,20+/m0/s1
• InChIKey: FQHMUXQCMZOGEP-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1220644
• LogD (pH = 7.4): 0.3452598
• Log P: 2.542182
• Molar Refractivity: 102.7224 cm^3
• Polarizability: 39.012764 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -2.57
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3