(3S,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 403796
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19NO5/c1-2-3-11-7-17(8-12(11)16(19)20)15(18)10-4-5-13-14(6-10)22-9-21-13/h4-6,11-12H,2-3,7-9H2,1H3,(H,19,20)/t11-,12-/m1/s1
• InChIKey: GPGWVMONMOSQHS-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6676033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10291961
• LogD (pH = 7.4): -1.3852091
• Log P: 1.9330313
• Molar Refractivity: 77.9972 cm^3
• Polarizability: 30.218212 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.28
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4