1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 688400
• Molecular Formular: C17H20ClNO2
• Molecular Mass: 305.7992
• Monoisotopic Mass: 305.11825657
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H20ClNO2/c18-15-5-10(1-4-16(15)20)6-17(21)19-8-13-11-2-3-12(7-11)14(13)9-19/h1,4-5,11-14,20H,2-3,6-9H2/t11-,12+,13-,14+
• InChIKey: SHGODRHPHWQUTH-KPWCQOOUSA-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-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• Synonyms: 4-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-2-chlorophenol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 82.3449 cm^3
• Polarizability: 32.103878 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.9332547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7771935
• LogD (pH = 7.4): 2.6680858
• Log P: 2.7787812

供应商提供(Chembridge)

• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -3.5