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

• ChemBase ID: 433632
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: C12C(C(=O)N(Cc3oncc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccno1)C)C
• InChI: InChI=1S/C23H25N3O4/c1-14-4-5-15(2)16(10-14)11-26-13-23-8-6-18(29-23)19(20(23)22(26)28)21(27)25(3)12-17-7-9-24-30-17/h4-10,18-20H,11-13H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: MAQHCDNEFCKKBH-VKDVSPNTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347437
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5562737
• LogD (pH = 7.4): 1.556274
• Log P: 1.556274
• Molar Refractivity: 112.1942 cm^3
• Polarizability: 42.240486 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.76
• LOG S: -2.65
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5