[(2S,4R,5R)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 526780
• Molecular Formular: C22H29ClN2O
• Molecular Mass: 372.93146
• Monoisotopic Mass: 372.19684124
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1ccccc1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O/c1-3-25-21(18-9-11-20(23)12-10-18)19(13-22(25,2)16-26)15-24-14-17-7-5-4-6-8-17/h4-12,19,21,24,26H,3,13-16H2,1-2H3/t19-,21+,22+/m1/s1
• InChIKey: AOOUYCCHJQSCNY-HJNYFJLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methyl-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7774105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.153706
• LogD (pH = 7.4): 1.0826402
• Log P: 4.011324
• Molar Refractivity: 109.3122 cm^3
• Polarizability: 43.155495 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.95
• LOG S: -3.59
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6