1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methoxypropan-1-one

• ChemBase ID: 523673
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)CCOC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-22-10-9-18(21)20-13-16-7-8-17(20)14-19(12-16)11-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
• InChIKey: XJBFQIYLWCZSGC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methoxypropan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methoxypropan-1-one
• Synonyms: (1S*,5R*)-3-benzyl-6-(3-methoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4589648
• LogD (pH = 7.4): 0.22003037
• Log P: 1.6216339
• Molar Refractivity: 87.8962 cm^3
• Polarizability: 34.394497 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.04
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5