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

• ChemBase ID: 387552
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H22N6O/c27-20(16-4-6-18-19(8-16)23-24-22-18)26-12-15-3-5-17(26)13-25(11-15)10-14-2-1-7-21-9-14/h1-2,4,6-9,15,17H,3,5,10-13H2,(H,22,23,24)/t15-,17+/m0/s1
• InChIKey: WIDSVCDWMHWOKK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.320541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64790064
• LogD (pH = 7.4): 0.99395466
• Log P: 1.1477622
• Molar Refractivity: 103.2571 cm^3
• Polarizability: 40.097885 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: 0.7
• LOG S: -1.14
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3