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

• ChemBase ID: 559591
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1onc(c1)C)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C24H27N3O4/c1-14(2)16-5-7-17(8-6-16)27-13-24-10-9-19(30-24)20(21(24)23(27)29)22(28)26(4)12-18-11-15(3)25-31-18/h5-11,14,19-21H,12-13H2,1-4H3/t19-,20?,21?,24-/m0/s1
• InChIKey: FVMKPAUYAIPRMN-YOTFRABOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.108056
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8392916
• LogD (pH = 7.4): 1.839295
• Log P: 1.839296
• Molar Refractivity: 116.0591 cm^3
• Polarizability: 44.062317 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: 2.48
• LOG S: -3.27
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5