2-[(3S,4R)-3-propyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidin-1-yl]acetic acid

• ChemBase ID: 866157
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: N1(C[C@H](NC(=O)Cc2cscc2)[C@H](C1)CCC)CC(=O)O
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1cscc1)CC(=O)O
• InChI: InChI=1S/C15H22N2O3S/c1-2-3-12-7-17(9-15(19)20)8-13(12)16-14(18)6-11-4-5-21-10-11/h4-5,10,12-13H,2-3,6-9H2,1H3,(H,16,18)(H,19,20)/t12-,13-/m0/s1
• InChIKey: TXRMQXBDNWFAPT-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-propyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-propyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidin-1-yl]acetic acid
• Synonyms: {(3S*,4R*)-3-propyl-4-[(3-thienylacetyl)amino]-1-pyrrolidinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 31.794796 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 1.4539839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.107847
• LogD (pH = 7.4): -1.1129535
• Log P: -1.107872
• Molar Refractivity: 81.479 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -5.06