(3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 534534
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(c(sc1)C)CC
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C20H23NO4S/c1-4-15-12(2)26-11-18(15)19(22)21-9-16(17(10-21)20(23)24)13-6-5-7-14(8-13)25-3/h5-8,11,16-17H,4,9-10H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: KIBQNFFBGSLILX-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6630034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8859563
• LogD (pH = 7.4): 1.1082232
• Log P: 3.781086
• Molar Refractivity: 101.3908 cm^3
• Polarizability: 38.32244 Å^3
• Polar Surface Area: 66.84 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: 3.41
• LOG S: -4.83
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5