1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(2-chlorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 830938
• Molecular Formular: C17H20ClNO2
• Molecular Mass: 305.7992
• Monoisotopic Mass: 305.11825657
• SMILES: N1(C(=O)C(c2c(Cl)cccc2)O)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H20ClNO2/c18-15-4-2-1-3-12(15)16(20)17(21)19-8-13-10-5-6-11(7-10)14(13)9-19/h1-4,10-11,13-14,16,20H,5-9H2/t10-,11+,13-,14+,16?
• InChIKey: HEBPUDRSEMMCNF-JTEJKNOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(2-chlorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(2-chlorophenyl)-2-hydroxyethanone
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-1-(2-chlorophenyl)-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.367188
• LogD (pH = 7.4): 2.3671818
• Log P: 2.367188
• Molar Refractivity: 81.7022 cm^3
• Polarizability: 32.101517 Å^3
• Polar Surface Area: 40.54 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: 3.26
• LOG S: -4.21
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2