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

• ChemBase ID: 487873
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nocc1)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nocc1)C)CC
• InChI: InChI=1S/C19H25N3O4/c1-4-13(5-2)22-11-19-8-6-14(26-19)15(16(19)18(22)24)17(23)21(3)10-12-7-9-25-20-12/h6-9,13-16H,4-5,10-11H2,1-3H3/t14-,15?,16?,19-/m0/s1
• InChIKey: SGUJHMOEMIKTFW-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-(1-ethylpropyl)-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: 16.356636
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7848565
• LogD (pH = 7.4): 0.7848567
• Log P: 0.7848567
• Molar Refractivity: 95.3149 cm^3
• Polarizability: 36.518692 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