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

• ChemBase ID: 733035
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)C(=O)CCc1cnccc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C14H16N2O3/c17-12(4-3-9-2-1-5-15-6-9)16-7-10-11(8-16)13(10)14(18)19/h1-2,5-6,10-11,13H,3-4,7-8H2,(H,18,19)/t10-,11+,13+
• InChIKey: OFMORKWUFFWOJY-PJXYFTJBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9337254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5088916
• LogD (pH = 7.4): -3.1271753
• Log P: -0.97694004
• Molar Refractivity: 67.7462 cm^3
• Polarizability: 26.306067 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -0.89
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4