(1S,2S,9S)-6-oxo-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase ID: 540431
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc5c(NC(=O)CO5)cc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H24N4O4/c25-18-11-28-17-7-14(4-5-15(17)22-18)21-20(27)23-8-12-6-13(10-23)16-2-1-3-19(26)24(16)9-12/h4-5,7,12-13,16H,1-3,6,8-11H2,(H,21,27)(H,22,25)/t12?,13?,16-/m0/s1
• InChIKey: NQCKLRHIBUDIAS-ZUEPYMLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9S)-6-oxo-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC Traditional name: (1S,2S,9S)-6-oxo-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• Synonyms: (1S,2S,9S)-6-oxo-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.65787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08175481
• LogD (pH = 7.4): 0.08173276
• Log P: 0.08175555
• Molar Refractivity: 103.8064 cm^3
• Polarizability: 38.681385 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.79
• LOG S: -2.64
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 1