(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase ID: 420134
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)c(cc2)F)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H22FN3O2/c1-10(23)20-17-7-13(4-5-16(17)19)21-18(24)22-8-14-11-2-3-12(6-11)15(14)9-22/h4-5,7,11-12,14-15H,2-3,6,8-9H2,1H3,(H,20,23)(H,21,24)/t11-,12+,14-,15+
• InChIKey: JWJFYCHDIUSRFR-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC Traditional name: (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• Synonyms: (1R*,2R*,6S*,7S*)-N-[3-(acetylamino)-4-fluorophenyl]-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.915466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9320731
• LogD (pH = 7.4): 1.9320607
• Log P: 1.9320732
• Molar Refractivity: 91.0485 cm^3
• Polarizability: 33.47638 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.08
• LOG S: -3.39
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2