(3S,4S)-1-[3-(4-hydroxyphenyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 790271
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C21H24N2O3/c24-18-8-6-15(7-9-18)16-4-3-5-17(12-16)21(26)23-13-19(20(25)14-23)22-10-1-2-11-22/h3-9,12,19-20,24-25H,1-2,10-11,13-14H2/t19-,20-/m0/s1
• InChIKey: FQBAXJSYVAJZHE-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(4-hydroxyphenyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[3-(4-hydroxyphenyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[(4'-hydroxybiphenyl-3-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4180484
• LogD (pH = 7.4): 1.3524337
• Log P: 2.1643329
• Molar Refractivity: 101.2707 cm^3
• Polarizability: 40.13364 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.37
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3