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

• ChemBase ID: 745658
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: n1(c(=O)oc2c1cc(cc2)C)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)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H21N3O4/c1-11-2-5-15-14(8-11)20(18(24)25-15)7-6-17(23)21-12-3-4-13(21)10-19-16(22)9-12/h2,5,8,12-13H,3-4,6-7,9-10H2,1H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: RUGXATSXTQOSNG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{3-oxo-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]propyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-3-{3-oxo-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]propyl}-1,3-benzoxazol-2-one
• Synonyms: 5-methyl-3-{3-oxo-3-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]propyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.824169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5500557
• LogD (pH = 7.4): 0.5500556
• Log P: 0.5500558
• Molar Refractivity: 89.2362 cm^3
• Polarizability: 34.510197 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: 1.13
• LOG S: -2.67
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 3