(3R)-3,4,4-trimethyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 617563
• Molecular Formular: C14H21NO3S
• Molecular Mass: 283.38644
• Monoisotopic Mass: 283.12421454
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H21NO3S/c1-13(2)8-15(9-14(13,3)17)12(16)11-6-5-10(18-11)7-19-4/h5-6,17H,7-9H2,1-4H3/t14-/m0/s1
• InChIKey: RXHSDQRUONMNHM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-{5-[(methylthio)methyl]-2-furoyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.476959
• LogD (pH = 7.4): 1.476959
• Log P: 1.4769591
• Molar Refractivity: 77.1041 cm^3
• Polarizability: 29.581085 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -2.28
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3