3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase ID: 475262
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)n[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c1-29-19-10-7-16(8-11-19)12-26-13-17-6-9-18(15-26)27(14-17)23(28)22-20-4-2-3-5-21(20)24-25-22/h2-5,7-8,10-11,17-18H,6,9,12-15H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: LAMFLWDHLOTGDB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• Synonyms: 3-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.195682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49050552
• LogD (pH = 7.4): 2.254722
• Log P: 2.964158
• Molar Refractivity: 113.5202 cm^3
• Polarizability: 44.405453 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.71
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4