(1R,9S)-11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 780084
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H21N3O3/c1-3-15-19-11(2)17(24-15)18(23)20-8-12-7-13(10-20)14-5-4-6-16(22)21(14)9-12/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: PEACHQFRAGLDGC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1R,9S)-11-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0011256424
• LogD (pH = 7.4): 0.0011263522
• Log P: 0.0011263613
• Molar Refractivity: 91.4107 cm^3
• Polarizability: 33.36348 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.78
• LOG S: -2.23
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 2