3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1H-indazol-6-yl)benzamide

• ChemBase ID: 494302
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N1(Cc2cc(C(=O)Nc3cc4[nH]ncc4cc3)ccc2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C21H23N5O/c27-21(24-17-5-4-16-10-22-25-20(16)9-17)15-3-1-2-14(8-15)11-26-12-18-6-7-19(13-26)23-18/h1-5,8-10,18-19,23H,6-7,11-13H2,(H,22,25)(H,24,27)/t18-,19+
• InChIKey: HRRIRAOLACWDHB-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1H-indazol-6-yl)benzamide
• IUPAC Traditional name: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1H-indazol-6-yl)benzamide
• Synonyms: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-1H-indazol-6-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.966304
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.91141933
• LogD (pH = 7.4): -0.3529819
• Log P: 2.2101243
• Molar Refractivity: 107.7861 cm^3
• Polarizability: 41.75239 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.77
• LOG S: -4.2
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4