(1R,5S,6R)-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 794828
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H19N3O2/c1-16(2)12-4-3-9(5-15-12)6-17-7-10-11(8-17)13(10)14(18)19/h3-5,10-11,13H,6-8H2,1-2H3,(H,18,19)/t10-,11+,13+
• InChIKey: ZMNZAHFJPBJOJG-PJXYFTJBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4440944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9038801
• LogD (pH = 7.4): -1.8937674
• Log P: -1.8850667
• Molar Refractivity: 73.5068 cm^3
• Polarizability: 27.729696 Å^3
• Polar Surface Area: 56.67 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: 0.22
• LOG S: -3.36
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4