(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 827745
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H20N2O5/c21-17(16-10-4-19-5-11(10)16)20-6-12(13(7-20)18(22)23)9-1-2-14-15(3-9)25-8-24-14/h1-3,10-13,16,19H,4-8H2,(H,22,23)/t10-,11+,12-,13+,16+/m0/s1
• InChIKey: HOQFVMJZBQJMCZ-IPNGBCKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.598685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6717944
• LogD (pH = 7.4): -2.667466
• Log P: -2.6674862
• Molar Refractivity: 86.5903 cm^3
• Polarizability: 34.1865 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.57
• LOG S: -2.2
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3