(1S,5R)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 374255
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-2-10-23-16-9-8-14(18(23)25)11-22(12-16)19(26)17-13-24(21-20-17)15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: ZUDJWGBURVLSLL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1-phenyl-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.999031
• LogD (pH = 7.4): 1.9990313
• Log P: 1.9990313
• Molar Refractivity: 98.0938 cm^3
• Polarizability: 37.546078 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.8
• LOG S: -2.46
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4