[(3R,4R)-1-[2-(benzyloxy)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 727411
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)c2c(OCc3ccccc3)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-23(2)12-18-13-24(14-19(18)15-25)22(26)20-10-6-7-11-21(20)27-16-17-8-4-3-5-9-17/h3-11,18-19,25H,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BYCKHRQJDOLKEI-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[2-(benzyloxy)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[2-(benzyloxy)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[2-(benzyloxy)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.401157
• LogD (pH = 7.4): 0.08158198
• Log P: 1.892286
• Molar Refractivity: 107.8764 cm^3
• Polarizability: 41.419205 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -3.01
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7