6-ethoxy-3-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 636850
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-2-27-16-3-4-17-14(10-16)9-15(20(25)21-17)11-22-12-18(19(24)13-22)23-5-7-26-8-6-23/h3-4,9-10,18-19,24H,2,5-8,11-13H2,1H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: PJPZPINFNKIBDB-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-{[(3S*,4S*)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.21282333
• Log P: 0.67785615
• Molar Refractivity: 105.1069 cm^3
• Polarizability: 40.000824 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.819807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.992071

供应商提供(Chembridge)

• Log P: 0.34
• LOG S: -3.52
• Polar Surface Area: 78.03 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2