(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 377399
• Molecular Formular: C18H17NO5S
• Molecular Mass: 359.39628
• Monoisotopic Mass: 359.08274365
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cscc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)Cc1ccsc1
• InChI: InChI=1S/C18H17NO5S/c20-17(5-11-3-4-25-9-11)19-7-13(14(8-19)18(21)22)12-1-2-15-16(6-12)24-10-23-15/h1-4,6,9,13-14H,5,7-8,10H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: JBBCQOQXQJJFQR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(3-thienylacetyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.333474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7450255
• LogD (pH = 7.4): -1.0000658
• Log P: 1.9383053
• Molar Refractivity: 90.0474 cm^3
• Polarizability: 35.009922 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.47
• LOG S: -3.93
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4