5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 702758
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C21H23N5O/c27-21(17-7-9-19-20(10-17)23-24-22-19)26-13-16-6-8-18(26)14-25(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2,(H,22,23,24)/t16-,18+/m0/s1
• InChIKey: LKAKTKGWSMFKTP-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.965186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.008202608
• LogD (pH = 7.4): 1.70116
• Log P: 2.0410237
• Molar Refractivity: 105.414 cm^3
• Polarizability: 41.007187 Å^3
• Polar Surface Area: 65.12 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: 2.19
• LOG S: -3.71
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3