(1R,2R,6S,7S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase ID: 561931
• Molecular Formular: C16H16F4N2O2
• Molecular Mass: 344.3040528
• Monoisotopic Mass: 344.11479064
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)cc(c2)F)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Fc1cc(NC(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F4N2O2/c17-9-3-8(16(18,19)20)4-10(5-9)21-15(23)22-6-11-12(7-22)14-2-1-13(11)24-14/h3-5,11-14H,1-2,6-7H2,(H,21,23)/t11-,12+,13+,14-
• InChIKey: PVOUTSZKMXZEMZ-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC Traditional name: (1R,2R,6S,7S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• Synonyms: (1R*,2R*,6S*,7S*)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3778477
• LogD (pH = 7.4): 2.3778455
• Log P: 2.3778477
• Molar Refractivity: 79.0965 cm^3
• Polarizability: 28.762333 Å^3
• Polar Surface Area: 41.57 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: 2.46
• LOG S: -3.81
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2