(3S,4S)-4-(dimethylamino)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-ol

• ChemBase ID: 616772
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,23)9-8-13-6-5-7-14(10-13)17(22)20-11-15(19(3)4)16(21)12-20/h5-7,10,15-16,21,23H,8-9,11-12H2,1-4H3/t15-,16-/m0/s1
• InChIKey: VQYXYGGPAKUUKU-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.482756
• LogD (pH = 7.4): 0.29023206
• Log P: 1.2108217
• Molar Refractivity: 91.8415 cm^3
• Polarizability: 35.37633 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -2.29
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5