5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 663060
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H20N6OS/c25-18(13-2-4-16-17(5-13)21-22-20-16)24-7-12-1-3-15(24)9-23(6-12)8-14-10-26-11-19-14/h2,4-5,10-12,15H,1,3,6-9H2,(H,20,21,22)/t12-,15+/m0/s1
• InChIKey: BGWCYMFELIGFEW-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.212588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48052752
• LogD (pH = 7.4): 1.3729959
• Log P: 1.3466431
• Molar Refractivity: 100.1002 cm^3
• Polarizability: 38.780495 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.24
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3