(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 610322
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C22H28N2O3/c1-5-10-23(4)20(25)18-17-8-9-22(27-17)13-24(21(26)19(18)22)12-16-7-6-14(2)15(3)11-16/h6-9,11,17-19H,5,10,12-13H2,1-4H3/t17-,18?,19?,22-/m0/s1
• InChIKey: JSUVBPYBDPAGIR-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-propyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-propyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-(3,4-dimethylbenzyl)-N-methyl-1-oxo-N-propyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -3.26

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.35633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4265847
• LogD (pH = 7.4): 2.4265847
• Log P: 2.4265847
• Molar Refractivity: 105.5347 cm^3
• Polarizability: 40.31862 Å^3
• Polar Surface Area: 49.85 Å^2