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

• ChemBase ID: 863127
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nocc1)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)N(Cc1nocc1)C
• InChI: InChI=1S/C22H23N3O4/c1-13-4-5-16(10-14(13)2)25-12-22-8-6-17(29-22)18(19(22)21(25)27)20(26)24(3)11-15-7-9-28-23-15/h4-10,17-19H,11-12H2,1-3H3/t17-,18?,19?,22-/m0/s1
• InChIKey: TYQZLGGBWPFRAF-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.108207
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.65123
• LogD (pH = 7.4): 1.6512293
• Log P: 1.6512302
• Molar Refractivity: 106.9595 cm^3
• Polarizability: 40.395927 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.6
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4