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

• ChemBase ID: 317195
• Molecular Formular: C16H18ClFN2O
• Molecular Mass: 308.7783232
• Monoisotopic Mass: 308.10916911
• SMILES: N1(C(=O)Nc2c(cc(cc2)F)Cl)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H18ClFN2O/c17-14-6-11(18)3-4-15(14)19-16(21)20-7-12-9-1-2-10(5-9)13(12)8-20/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,19,21)/t9-,10+,12-,13+
• InChIKey: PHBZFUJKSQEGAJ-NIFPGPBJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211578
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2984076
• LogD (pH = 7.4): 3.298401
• Log P: 3.2984076
• Molar Refractivity: 80.9903 cm^3
• Polarizability: 30.487886 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.97
• LOG S: -3.99
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1