(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 477774
• Molecular Formular: C16H14N2O5S
• Molecular Mass: 346.35776
• Monoisotopic Mass: 346.06234256
• SMILES: N1(C(=O)c2ncsc2)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cscn1
• InChI: InChI=1S/C16H14N2O5S/c19-15(12-6-24-7-17-12)18-4-10(11(5-18)16(20)21)9-1-2-13-14(3-9)23-8-22-13/h1-3,6-7,10-11H,4-5,8H2,(H,20,21)/t10-,11+/m0/s1
• InChIKey: MIJYTFXYTMSNKS-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-4-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7625885
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.51606107
• LogD (pH = 7.4): -2.0568533
• Log P: 1.2223411
• Molar Refractivity: 83.7266 cm^3
• Polarizability: 32.173916 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -2.54
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 3