N,N-dimethyl-2-[(1S,5R)-6-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 745390
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)nnn(c1)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N6O2/c1-23(2)19(27)14-24-10-15-8-9-17(12-24)25(11-15)20(28)18-13-26(22-21-18)16-6-4-3-5-7-16/h3-7,13,15,17H,8-12,14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: VLCKVAATHSVMAY-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-6-(1-phenyl-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5398576
• LogD (pH = 7.4): 0.77218163
• Log P: 0.8976298
• Molar Refractivity: 106.8482 cm^3
• Polarizability: 40.913006 Å^3
• Polar Surface Area: 74.57 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: 0.07
• LOG S: -3.36
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 4