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

• ChemBase ID: 569487
• 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)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccno1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)6-9-22-11-19-7-4-14(25-19)15(16(19)18(22)24)17(23)21(3)10-13-5-8-20-26-13/h4-5,7-8,12,14-16H,6,9-11H2,1-3H3/t14-,15?,16?,19-/m0/s1
• InChIKey: BQOHXUBNBQZYAB-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-N-methyl-3-(3-methylbutyl)-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)-N-methyl-3-(3-methylbutyl)-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*)-N-(isoxazol-5-ylmethyl)-N-methyl-2-(3-methylbutyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.376945
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41587588
• LogD (pH = 7.4): 0.41587627
• Log P: 0.41587627
• Molar Refractivity: 95.9214 cm^3
• Polarizability: 36.518677 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.08
• LOG S: -2.83
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6