(2R,3R,6R)-3-(2,3-difluorophenyl)-N-(propan-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase ID: 687924
• Molecular Formular: C19H25F2N3O
• Molecular Mass: 349.4181064
• Monoisotopic Mass: 349.19656888
• SMILES: N1(C(=O)NC(C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: CC(NC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C19H25F2N3O/c1-11(2)22-19(25)24-10-14(13-4-3-5-15(20)16(13)21)18-17(24)12-6-8-23(18)9-7-12/h3-5,11-12,14,17-18H,6-10H2,1-2H3,(H,22,25)/t14-,17+,18+/m0/s1
• InChIKey: OWGVTBCMNCMCBL-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-N-(propan-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-N-isopropyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-N-isopropylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.672474
• LogD (pH = 7.4): 2.117715
• Log P: 2.3029597
• Molar Refractivity: 92.4812 cm^3
• Polarizability: 35.312405 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.21
• LOG S: -4.49
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2