3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-indazole

• ChemBase ID: 778141
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)9-10-23-11-15-7-8-16(23)13-24(12-15)20(25)19-17-5-3-4-6-18(17)21-22-19/h3-6,9,15-16H,7-8,10-13H2,1-2H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: JBQZRTRGQNAESK-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-indazole
• Synonyms: 3-{[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.202424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.029012088
• LogD (pH = 7.4): 1.7993357
• Log P: 2.6520298
• Molar Refractivity: 101.5626 cm^3
• Polarizability: 39.43112 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.69
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3