1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one

• ChemBase ID: 411081
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCCc1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-14-12-19(13-18(14,21)16-10-11-16)17(20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,14,16,21H,5,8-13H2,1H3/t14-,18+/m1/s1
• InChIKey: YVPHPKDMIJEDDI-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(4-phenylbutanoyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5823102
• LogD (pH = 7.4): 2.5823102
• Log P: 2.5823104
• Molar Refractivity: 83.2901 cm^3
• Polarizability: 32.797394 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.62
• LOG S: -3.53
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5