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

• ChemBase ID: 551541
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C15H16ClN3O2/c1-18-12-4-2-3-10(16)14(12)11(17-18)7-19-5-8-9(6-19)13(8)15(20)21/h2-4,8-9,13H,5-7H2,1H3,(H,20,21)/t8-,9+,13+
• InChIKey: INJPTZMFOJWXOE-WOFXILAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3975008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2214365
• LogD (pH = 7.4): -1.3596689
• Log P: -1.2243853
• Molar Refractivity: 90.4353 cm^3
• Polarizability: 31.757278 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -4.64
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3