6-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxamide

• ChemBase ID: 864188
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)c1ncc(C(=O)N)cc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C21H22F2N4O/c22-15-7-14(8-16(23)9-15)17-11-27(18-2-1-13(10-25-18)21(24)28)19-12-3-5-26(6-4-12)20(17)19/h1-2,7-10,12,17,19-20H,3-6,11H2,(H2,24,28)/t17-,19-,20-/m1/s1
• InChIKey: PMRLCMJPBHRRLG-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxamide
• Synonyms: 6-[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Log P: 2.5310974
• Molar Refractivity: 103.2027 cm^3
• Polarizability: 38.207375 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.146069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3540833
• LogD (pH = 7.4): 2.0623915

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -4.5
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1