(1R,2R,6S,7S)-N-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase ID: 473687
• Molecular Formular: C17H20F2N2O2
• Molecular Mass: 322.3497064
• Monoisotopic Mass: 322.14928433
• SMILES: N1(C(=O)Nc2ccc(OC(F)F)cc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)F
• InChI: InChI=1S/C17H20F2N2O2/c18-16(19)23-13-5-3-12(4-6-13)20-17(22)21-8-14-10-1-2-11(7-10)15(14)9-21/h3-6,10-11,14-16H,1-2,7-9H2,(H,20,22)/t10-,11+,14-,15+
• InChIKey: XJVJIOLALPCERS-HGSJOUDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-N-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC Traditional name: (1R,2R,6S,7S)-N-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• Synonyms: (1R*,2R*,6S*,7S*)-N-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3207479
• LogD (pH = 7.4): 3.3207479
• Log P: 3.3207479
• Molar Refractivity: 82.4412 cm^3
• Polarizability: 30.906256 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.92
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3