3-(1H-1,2,3-benzotriazol-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase ID: 436216
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: n1nc2c(n1CCC(=O)N1C[C@@H]3N(C[C@H](C1)CC3)Cc1ccccc1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C23H27N5O/c29-23(12-13-28-22-9-5-4-8-21(22)24-25-28)27-16-19-10-11-20(17-27)26(15-19)14-18-6-2-1-3-7-18/h1-9,19-20H,10-17H2/t19-,20-/m1/s1
• InChIKey: ZBSADDWHJLNBET-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• Synonyms: 1-{3-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.7120311
• Log P: 2.9220426
• Molar Refractivity: 124.1578 cm^3
• Polarizability: 44.915688 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.022093458

供应商提供(Chembridge)

• Log P: 3.25
• LOG S: -4.82
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0