(1R,7S)-3-cycloheptyl-6-(2,3-dihydro-1H-isoindole-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 360745
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1Cc2c(C1)cccc2)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O3/c27-22(25-13-16-7-5-6-8-17(16)14-25)20-19-11-12-24(29-19)15-26(23(28)21(20)24)18-9-3-1-2-4-10-18/h5-8,11-12,18-21H,1-4,9-10,13-15H2/t19-,20?,21?,24-/m0/s1
• InChIKey: QIVXICRRHSZSBS-YOTFRABOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-cycloheptyl-6-(2,3-dihydro-1H-isoindole-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-cycloheptyl-6-(1,3-dihydroisoindole-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-cycloheptyl-7-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34704
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5154781
• LogD (pH = 7.4): 2.5154781
• Log P: 2.5154781
• Molar Refractivity: 110.3495 cm^3
• Polarizability: 42.69527 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -3.98
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2