(3S,4S)-4-(propan-2-yloxy)-1-(2,5,7-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 565579
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3C)C)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cc(C)nc2c1c(C)cc(c2)C)C
• InChI: InChI=1S/C20H26N2O3/c1-11(2)25-18-10-22(9-17(18)23)20(24)15-8-14(5)21-16-7-12(3)6-13(4)19(15)16/h6-8,11,17-18,23H,9-10H2,1-5H3/t17-,18-/m0/s1
• InChIKey: YLANGCHMLXGBBD-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yloxy)-1-(2,5,7-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-(2,5,7-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-[(2,5,7-trimethylquinolin-4-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5447073
• LogD (pH = 7.4): 2.5710733
• Log P: 2.5714204
• Molar Refractivity: 97.3996 cm^3
• Polarizability: 38.54123 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.48
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3