6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3-dimethylquinoxaline

• ChemBase ID: 365050
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H28N4O/c1-14-15(2)24-21-9-18(6-8-20(21)23-14)22(27)26-12-17-5-7-19(13-26)25(11-17)10-16-3-4-16/h6,8-9,16-17,19H,3-5,7,10-13H2,1-2H3/t17-,19-/m1/s1
• InChIKey: SYOVMKUIIWTJFJ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3-dimethylquinoxaline
• IUPAC Traditional name: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3-dimethylquinoxaline
• Synonyms: 6-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2,3-dimethylquinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1428766
• LogD (pH = 7.4): 0.4510599
• Log P: 2.057594
• Molar Refractivity: 105.3187 cm^3
• Polarizability: 42.024914 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.64
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3