4-{3-oxo-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]propyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 357141
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C18H21N3O4/c22-16-9-12-5-6-13(10-19-16)21(12)17(23)7-8-20-14-3-1-2-4-15(14)25-11-18(20)24/h1-4,12-13H,5-11H2,(H,19,22)/t12-,13+/m1/s1
• InChIKey: YRNRMTYJESWXIK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-oxo-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]propyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-{3-oxo-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]propyl}-2H-1,4-benzoxazin-3-one
• Synonyms: 4-{3-oxo-3-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]propyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5403784
• LogD (pH = 7.4): -0.5403784
• Log P: -0.5403783
• Molar Refractivity: 88.7559 cm^3
• Polarizability: 34.592377 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.33
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3