(1R,7S)-3-(2,2-dimethylpropyl)-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: 430629
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12C(C(=O)N(Cc3oncc3)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(Cc1ccno1)C
• InChI: InChI=1S/C19H25N3O4/c1-18(2,3)10-22-11-19-7-5-13(25-19)14(15(19)17(22)24)16(23)21(4)9-12-6-8-20-26-12/h5-8,13-15H,9-11H2,1-4H3/t13-,14?,15?,19-/m0/s1
• InChIKey: JWWGLYUXZNIPBX-URGFFDDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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: 16.37378
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42726174
• LogD (pH = 7.4): 0.4272622
• Log P: 0.4272622
• Molar Refractivity: 95.6415 cm^3
• Polarizability: 36.518677 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: 0.9
• LOG S: -2.8
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5