(3S,4S)-4-cyclopropyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 792780
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19NO4S/c1-21-8-10-4-5-13(20-10)14(17)16-6-11(9-2-3-9)12(7-16)15(18)19/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: RRKNBHYUKDGJLJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{5-[(methylthio)methyl]-2-furoyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.266693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12810946
• LogD (pH = 7.4): -1.6030978
• Log P: 1.3838915
• Molar Refractivity: 80.2936 cm^3
• Polarizability: 30.639746 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.49
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5