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

• ChemBase ID: 392635
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17NO5/c18-14(17-6-10-11(7-17)15(10)16(19)20)4-2-9-1-3-12-13(5-9)22-8-21-12/h1,3,5,10-11,15H,2,4,6-8H2,(H,19,20)/t10-,11+,15+
• InChIKey: RNNJCNDFSBGHLN-HBYGRHMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0857234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.65797806
• LogD (pH = 7.4): -2.3384614
• Log P: 0.7693988
• Molar Refractivity: 75.67 cm^3
• Polarizability: 29.7132 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: 1.09
• LOG S: -2.34
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4