6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 557062
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1(C(=O)c2cc3N(C(=O)COc3cc2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H24N2O4/c1-12-9-21(11-19(12,24)14-4-3-5-14)18(23)13-6-7-16-15(8-13)20(2)17(22)10-25-16/h6-8,12,14,24H,3-5,9-11H2,1-2H3/t12-,19+/m1/s1
• InChIKey: XRUBUBDDXZTWIA-BLVKFPJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 6-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-4-methyl-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80301034
• LogD (pH = 7.4): 0.80301034
• Log P: 0.8030105
• Molar Refractivity: 92.5207 cm^3
• Polarizability: 35.601135 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.58
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2