(1R,5S,6R)-3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 714279
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(Cc1c(c(n[nH]1)C)Cl)C2
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C11H14ClN3O2/c1-5-10(12)8(14-13-5)4-15-2-6-7(3-15)9(6)11(16)17/h6-7,9H,2-4H2,1H3,(H,13,14)(H,16,17)/t6-,7+,9+
• InChIKey: SSLYPPJSSDUPCS-QMSLJYSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1817853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3875082
• LogD (pH = 7.4): -2.6622112
• Log P: -2.387257
• Molar Refractivity: 63.8828 cm^3
• Polarizability: 24.370186 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -3.59
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3