6-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 820116
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n12c(=O)c(C(=O)N3[C@H]4CN(C[C@@H](C3)CC4)Cc3ccccc3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-18(17-8-21-20-22-13-23-26(20)19(17)28)25-11-15-6-7-16(25)12-24(10-15)9-14-4-2-1-3-5-14/h1-5,8,13,15-16H,6-7,9-12H2,(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: HSPBQRWFDFDXMM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.961707
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5658199
• LogD (pH = 7.4): 0.16566631
• Log P: 1.1959828
• Molar Refractivity: 106.395 cm^3
• Polarizability: 39.465202 Å^3
• Polar Surface Area: 83.36 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: 0.64
• LOG S: -2.51
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 3