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

• ChemBase ID: 734670
• Molecular Formular: C16H21NO4S
• Molecular Mass: 323.40724
• Monoisotopic Mass: 323.11912916
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@H]([C@@H](C1)c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C16H21NO4S/c1-22-6-2-5-17-8-12(13(9-17)16(18)19)11-3-4-14-15(7-11)21-10-20-14/h3-4,7,12-13H,2,5-6,8-10H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: VOPQNOUZHRLBBS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1669054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62732184
• LogD (pH = 7.4): -0.6280298
• Log P: -0.6262458
• Molar Refractivity: 85.7858 cm^3
• Polarizability: 33.753345 Å^3
• Polar Surface Area: 59.0 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: 2.54
• LOG S: -5.8
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6