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

• ChemBase ID: 571534
• Molecular Formular: C17H21NO5S
• Molecular Mass: 351.41734
• Monoisotopic Mass: 351.11404378
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSCCC)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CCCSCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21NO5S/c1-2-5-24-9-16(19)18-7-12(13(8-18)17(20)21)11-3-4-14-15(6-11)23-10-22-14/h3-4,6,12-13H,2,5,7-10H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: ZRUGNRVVDRYJFY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.833981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04326778
• LogD (pH = 7.4): -1.5337963
• Log P: 1.7126505
• Molar Refractivity: 90.0217 cm^3
• Polarizability: 35.32367 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.14
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6