1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 343810
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: N1(C(=O)CCn2ncnc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1ncnc1
• InChI: InChI=1S/C15H25N5O2/c1-22-7-6-18-8-13-2-3-14(18)10-19(9-13)15(21)4-5-20-12-16-11-17-20/h11-14H,2-10H2,1H3/t13-,14-/m1/s1
• InChIKey: VAUVEIXNOUVDLJ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polarizability: 32.19623 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.378782
• LogD (pH = 7.4): -1.6172286
• Log P: -0.559778
• Molar Refractivity: 95.4501 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: -0.6
• LOG S: -2.24