2-methyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 659790
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H22N6O/c1-13-23-17-5-3-15(8-18(17)24-13)20(27)26-11-14-2-4-16(26)12-25(10-14)19-9-21-6-7-22-19/h3,5-9,14,16H,2,4,10-12H2,1H3,(H,23,24)/t14-,16+/m0/s1
• InChIKey: CLVOVXHRZWXIMM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-5-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.16

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.20155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.867322
• LogD (pH = 7.4): 1.1428808
• Log P: 1.1479998
• Molar Refractivity: 102.6507 cm^3
• Polarizability: 39.61359 Å^3
• Polar Surface Area: 78.01 Å^2