(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 482956
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C12C(C(=O)N(C(C)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: CC(N(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C)C
• InChI: InChI=1S/C22H28N2O3/c1-13(2)23(5)20(25)18-17-8-9-22(27-17)12-24(21(26)19(18)22)11-16-7-6-14(3)15(4)10-16/h6-10,13,17-19H,11-12H2,1-5H3/t17-,18?,19?,22-/m0/s1
• InChIKey: YSUKZBKZJIMRCY-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.352678
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3206372
• LogD (pH = 7.4): 2.3206375
• Log P: 2.3206375
• Molar Refractivity: 105.4295 cm^3
• Polarizability: 40.31862 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -3.2
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4