(3S,4S)-1-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 510590
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n1c(N2C[C@H](N3CCN(CC3)C)[C@H](C2)O)cc(c2c1c(ccc2OC)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C)OC
• InChI: InChI=1S/C21H30N4O3/c1-14-11-19(22-21-18(28-4)6-5-17(27-3)20(14)21)25-12-15(16(26)13-25)24-9-7-23(2)8-10-24/h5-6,11,15-16,26H,7-10,12-13H2,1-4H3/t15-,16-/m0/s1
• InChIKey: FCWXLVJFVIUIPS-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -2.48
• Polar Surface Area: 61.3 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.168032
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.41899598
• LogD (pH = 7.4): 1.3902032
• Log P: 2.155152
• Molar Refractivity: 110.4219 cm^3
• Polarizability: 43.669422 Å^3
• Polar Surface Area: 61.3 Å^2
• Rotatable Bonds: 4