(1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 608075
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)c2oc(cc2)COC)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H22N4O3/c1-24-12-15-4-5-16(25-15)18(23)22-10-13-2-3-14(22)11-21(9-13)17-8-19-6-7-20-17/h4-8,13-14H,2-3,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: JJRKNQXTFGUHEG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[5-(methoxymethyl)-2-furoyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.59459215
• LogD (pH = 7.4): 0.5947
• Log P: 0.59470135
• Molar Refractivity: 93.135 cm^3
• Polarizability: 34.82916 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.72
• LOG S: -2.31
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4