1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethane-1,2-dione

• ChemBase ID: 339098
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: N1(C(=O)C(=O)c2occc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(C(=O)c1ccco1)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C14H19NO4/c1-9(2)14(18)8-15(7-10(14)3)13(17)12(16)11-5-4-6-19-11/h4-6,9-10,18H,7-8H2,1-3H3/t10-,14-/m1/s1
• InChIKey: STKVPODDRHAPLS-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0966389
• LogD (pH = 7.4): 1.0966388
• Log P: 1.0966389
• Molar Refractivity: 69.1713 cm^3
• Polarizability: 26.817509 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -1.08
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3