3-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-6-fluoro-7-(morpholin-4-yl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 578463
• Molecular Formular: C19H23FN4O4
• Molecular Mass: 390.4087232
• Monoisotopic Mass: 390.17033346
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)c(=O)c2c([nH]c1)cc(c(c2)F)N1CCOCC1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1c[nH]c2c(c1=O)cc(c(c2)N1CCOCC1)F
• InChI: InChI=1S/C19H23FN4O4/c20-13-7-11-15(8-16(13)23-3-5-28-6-4-23)22-9-12(18(11)26)19(27)24-2-1-14(21)17(25)10-24/h7-9,14,17,25H,1-6,10,21H2,(H,22,26)/t14-,17-/m1/s1
• InChIKey: BDTPKCZSOSWSJN-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-6-fluoro-7-(morpholin-4-yl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-6-fluoro-7-(morpholin-4-yl)-1H-quinolin-4-one
• Synonyms: 3-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]carbonyl}-6-fluoro-7-morpholin-4-ylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.086046
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.1689317
• LogD (pH = 7.4): -1.9074268
• Log P: -1.2990091
• Molar Refractivity: 102.907 cm^3
• Polarizability: 37.992954 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.87
• LOG S: -2.79
• Polar Surface Area: 111.89 Å^2
• Rotatable Bonds: 2