2-[(3R,4S)-3-(5-ethylthiophene-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 456279
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)C(C)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C16H24N2O3S/c1-4-12-5-11(9-22-12)16(21)17-14-7-18(8-15(19)20)6-13(14)10(2)3/h5,9-10,13-14H,4,6-8H2,1-3H3,(H,17,21)(H,19,20)/t13-,14+/m1/s1
• InChIKey: YRCAZCIPMLOVAN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(5-ethylthiophene-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3R,4S)-3-(5-ethylthiophene-3-amido)-4-isopropylpyrrolidin-1-yl]acetic acid
• Synonyms: ((3R*,4S*)-3-{[(5-ethyl-3-thienyl)carbonyl]amino}-4-isopropyl-1-pyrrolidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8670045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15174668
• LogD (pH = 7.4): -0.15789984
• Log P: -0.15186273
• Molar Refractivity: 86.9555 cm^3
• Polarizability: 33.354156 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -6.0
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6