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

• ChemBase ID: 716420
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)CCCCO)C(=O)O
• Canonical SMILES: OCCCCN1C[C@H]([C@@H](C1)c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C16H21NO5/c18-6-2-1-5-17-8-12(13(9-17)16(19)20)11-3-4-14-15(7-11)22-10-21-14/h3-4,7,12-13,18H,1-2,5-6,8-10H2,(H,19,20)/t12-,13+/m0/s1
• InChIKey: DIUOYPVQDMINPI-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.092146
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7479243
• LogD (pH = 7.4): -1.7505484
• Log P: -1.7470742
• Molar Refractivity: 79.7508 cm^3
• Polarizability: 31.33928 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -4.63
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6