6-fluoro-3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]quinolin-4-ol

• ChemBase ID: 750864
• Molecular Formular: C19H24FN3O4
• Molecular Mass: 377.4099632
• Monoisotopic Mass: 377.17508448
• SMILES: N1(C(=O)c2c(c3c(nc2)ccc(c3)F)O)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc2c(c1O)cc(cc2)F)C
• InChI: InChI=1S/C19H24FN3O4/c1-22(4-5-24)8-12-9-23(10-13(12)11-25)19(27)16-7-21-17-3-2-14(20)6-15(17)18(16)26/h2-3,6-7,12-13,24-25H,4-5,8-11H2,1H3,(H,21,26)/t12-,13-/m1/s1
• InChIKey: RKWQTFALXLJPGD-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]quinolin-4-ol
• Synonyms: 6-fluoro-3-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.622652
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8795202
• LogD (pH = 7.4): -1.2651963
• Log P: -0.31217247
• Molar Refractivity: 99.2115 cm^3
• Polarizability: 38.68465 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.74
• LOG S: -2.58
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 6