2-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 793655
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1C[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)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N2O2/c23-19(22-10-17-14-5-6-15(9-14)18(17)11-22)12-21-8-7-13-3-1-2-4-16(13)20(21)24/h1-4,7-8,14-15,17-18H,5-6,9-12H2/t14-,15+,17-,18+
• InChIKey: ULHYGJCBDLOQPL-LVYXFOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}isoquinolin-1-one
• Synonyms: 2-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28861
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8931968
• LogD (pH = 7.4): 1.8931968
• Log P: 1.8931968
• Molar Refractivity: 92.6107 cm^3
• Polarizability: 35.223217 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -4.19
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 2