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

• ChemBase ID: 510204
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: N1(c2c(C(=O)N)cccn2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: NC(=O)c1cccnc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N4O/c22-16-5-1-3-13(17(16)23)15-11-27(21-14(20(24)28)4-2-8-25-21)18-12-6-9-26(10-7-12)19(15)18/h1-5,8,12,15,18-19H,6-7,9-11H2,(H2,24,28)/t15-,18+,19+/m0/s1
• InChIKey: KRNMFNBIHPCOEO-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxamide
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7354765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4022047
• LogD (pH = 7.4): 2.0983405
• Log P: 2.5310974
• Molar Refractivity: 103.2027 cm^3
• Polarizability: 38.20827 Å^3
• Polar Surface Area: 62.46 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: 2.32
• LOG S: -3.98
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3