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

• ChemBase ID: 429118
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C23H27N5O/c29-23(19-9-11-21-22(13-19)25-26-24-21)28-15-18-8-10-20(28)16-27(14-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,9,11,13,18,20H,4,7-8,10,12,14-16H2,(H,24,25,26)/t18-,20+/m0/s1
• InChIKey: JCOHLULFSDQPKR-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.095637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38058403
• LogD (pH = 7.4): 1.9901724
• Log P: 2.4626522
• Molar Refractivity: 114.77 cm^3
• Polarizability: 44.621284 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.78
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5