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

• ChemBase ID: 789152
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]([C@@H](C1)c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C15H19NO5/c1-19-5-4-16-7-11(12(8-16)15(17)18)10-2-3-13-14(6-10)21-9-20-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: UISHGTBXDZIPGC-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0182757
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6813309
• LogD (pH = 7.4): -1.690404
• Log P: -1.6808062
• Molar Refractivity: 74.992 cm^3
• Polarizability: 29.577677 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -4.4
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5