(3S,4S)-4-(dimethylamino)-1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)pyrrolidin-3-ol

• ChemBase ID: 324304
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1cc(OCc2cc(F)ccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccc(c1)F)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C21H27FN2O3/c1-23(2)18-12-24(13-19(18)25)11-15-7-8-20(26-3)21(10-15)27-14-16-5-4-6-17(22)9-16/h4-10,18-19,25H,11-14H2,1-3H3/t18-,19-/m0/s1
• InChIKey: DYZOHXVVHUIPKY-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-{3-[(3-fluorobenzyl)oxy]-4-methoxybenzyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47135696
• LogD (pH = 7.4): 1.1657926
• Log P: 2.7430267
• Molar Refractivity: 104.0389 cm^3
• Polarizability: 40.438572 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -2.61
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7