2-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 466613
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H26N2O3/c1-14-11-22(13-20(14,25)16-6-4-7-16)18(23)9-10-21-12-15-5-2-3-8-17(15)19(21)24/h2-3,5,8,14,16,25H,4,6-7,9-13H2,1H3/t14-,20+/m1/s1
• InChIKey: FUNIBAHRPSJUKT-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2642089
• LogD (pH = 7.4): 1.264209
• Log P: 1.2642092
• Molar Refractivity: 95.5919 cm^3
• Polarizability: 36.74701 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.46
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4