(1S,4R)-2-{2-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 836987
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(c(nc(n1)CCOC)CCN1[C@@H]2C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COCCc1nn(c(n1)CCN1C[C@H]2C[C@@H]1CC2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-25-12-10-19-21-20(9-11-23-14-17-7-8-18(23)13-17)24(22-19)15-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/t17-,18+/m1/s1
• InChIKey: OFUZODFBTMGKKW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-{2-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4R)-2-{2-[2-benzyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4R*)-2-{2-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2759635
• LogD (pH = 7.4): 1.4154832
• Log P: 2.930359
• Molar Refractivity: 111.6466 cm^3
• Polarizability: 38.46678 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -2.98
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8