(3R,4R)-3-cyclobutyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-methylpyrrolidin-3-ol

• ChemBase ID: 715833
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: [C@]1([C@@H](CN(C1)Cc1cc(OCCO)ccc1)C)(C1CCC1)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H27NO3/c1-14-11-19(13-18(14,21)16-5-3-6-16)12-15-4-2-7-17(10-15)22-9-8-20/h2,4,7,10,14,16,20-21H,3,5-6,8-9,11-13H2,1H3/t14-,18+/m1/s1
• InChIKey: CBPGFUVUNXDZNE-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-1-[3-(2-hydroxyethoxy)benzyl]-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3882238
• LogD (pH = 7.4): 0.007959804
• Log P: 1.9532074
• Molar Refractivity: 87.0641 cm^3
• Polarizability: 34.405804 Å^3
• Polar Surface Area: 52.93 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: 1.7
• LOG S: -1.87
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6