(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 755252
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3ncnc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1ncnc1)C
• InChI: InChI=1S/C17H25N5O2/c1-13(2)5-8-22-15-4-3-14(17(22)24)9-20(10-15)16(23)6-7-21-12-18-11-19-21/h5,11-12,14-15H,3-4,6-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: AIEJPKUHVPKKRW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1886643
• LogD (pH = 7.4): 0.18890457
• Log P: 0.18890764
• Molar Refractivity: 103.198 cm^3
• Polarizability: 34.626965 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.61
• LOG S: -2.14
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5