2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 716803
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H21N7O/c27-18(13-26-22-16-4-1-2-5-17(16)23-26)25-11-14-6-7-15(25)12-24(10-14)19-20-8-3-9-21-19/h1-5,8-9,14-15H,6-7,10-13H2/t14-,15+/m0/s1
• InChIKey: QHZWGYKBTSUQEJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 2-{2-oxo-2-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.666423
• LogD (pH = 7.4): 1.6685504
• Log P: 1.6685776
• Molar Refractivity: 112.2767 cm^3
• Polarizability: 39.03623 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -4.35
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3