3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase ID: 472860
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-24(23-21-10-4-5-11-22(21)25-26-23)28-16-19-12-13-20(28)17-27(15-19)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,19-20H,6,9,12-17H2,(H,25,26)/t19-,20+/m0/s1
• InChIKey: TYSLJJMGVWCNHU-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• Synonyms: 3-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.213916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7138419
• LogD (pH = 7.4): 2.3548875
• Log P: 3.614322
• Molar Refractivity: 116.413 cm^3
• Polarizability: 45.522972 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.64
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5