2-[(1S,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 696846
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCCOCc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CCCOCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22(2)21(25)16-23-13-19-9-10-20(15-23)24(14-19)11-6-12-26-17-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GNNLUGAEKYMMAQ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9408092
• LogD (pH = 7.4): -0.40453574
• Log P: 1.4632254
• Molar Refractivity: 106.0813 cm^3
• Polarizability: 41.448425 Å^3
• Polar Surface Area: 36.02 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: 2.22
• LOG S: -3.72
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8