(3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 384916
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H29NO4/c1-13(2)24-17-12-20(11-16(17)21)18(22)15-7-5-6-14(10-15)8-9-19(3,4)23/h5-7,10,13,16-17,21,23H,8-9,11-12H2,1-4H3/t16-,17-/m0/s1
• InChIKey: SUNWMECWIYVGMB-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-isopropoxypyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-isopropoxy-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9185846
• LogD (pH = 7.4): 1.9185845
• Log P: 1.9185847
• Molar Refractivity: 94.0333 cm^3
• Polarizability: 36.39105 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -1.82
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6