(1R,5S,6R)-3-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 362882
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)16-14-10-19(11-15(14)16)8-12-4-1-2-5-13(12)9-20-7-3-6-18-20/h1-7,14-16H,8-11H2,(H,21,22)/t14-,15+,16+
• InChIKey: UPCOSMYRERAFAJ-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8031344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2197565
• LogD (pH = 7.4): -1.2171513
• Log P: -1.2145598
• Molar Refractivity: 94.4376 cm^3
• Polarizability: 31.958696 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -4.09
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5