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

• ChemBase ID: 443366
• Molecular Formular: C19H19NO5S
• Molecular Mass: 373.42286
• Monoisotopic Mass: 373.09839371
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1sccc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCc1cccs1
• InChI: InChI=1S/C19H19NO5S/c21-18(6-4-13-2-1-7-26-13)20-9-14(15(10-20)19(22)23)12-3-5-16-17(8-12)25-11-24-16/h1-3,5,7-8,14-15H,4,6,9-11H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: QITKHRJEGNBRCL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.313741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3036195
• LogD (pH = 7.4): -0.43763375
• Log P: 2.5153134
• Molar Refractivity: 94.5865 cm^3
• Polarizability: 36.84083 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.47
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5