(3S,4S)-N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 473603
• Molecular Formular: C17H21FN4O5
• Molecular Mass: 380.3708432
• Monoisotopic Mass: 380.14959801
• SMILES: N1(C(=O)Nc2cc3c(OCC(=O)N3)c(c2)F)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H21FN4O5/c18-11-5-10(6-12-16(11)27-9-15(24)20-12)19-17(25)22-7-13(14(23)8-22)21-1-3-26-4-2-21/h5-6,13-14,23H,1-4,7-9H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
• InChIKey: DOEILQYYJLFHKA-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.255143
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3966216
• LogD (pH = 7.4): -0.7148102
• Log P: -0.6931159
• Molar Refractivity: 95.1319 cm^3
• Polarizability: 35.325718 Å^3
• Polar Surface Area: 103.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.24
• LOG S: -2.22
• Polar Surface Area: 103.37 Å^2
• Rotatable Bonds: 2