(3S,4S)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 351950
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N2O3/c1-20(2,25)10-9-15-5-7-16(8-6-15)19(24)22-13-17(18(23)14-22)21-11-3-4-12-21/h5-8,17-18,23,25H,3-4,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: NLFGLHFRYVJOMY-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5791855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3675405
• LogD (pH = 7.4): 0.4037704
• Log P: 1.3572333
• Molar Refractivity: 95.6584 cm^3
• Polarizability: 37.301697 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.33
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4