N,N-dimethyl-2-[(1S,5R)-6-[2-(2-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 492868
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)COc2c(C)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)COc1ccccc1C
• InChI: InChI=1S/C20H29N3O3/c1-15-6-4-5-7-18(15)26-14-20(25)23-11-16-8-9-17(23)12-22(10-16)13-19(24)21(2)3/h4-7,16-17H,8-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: JXKUNPXDRWTVTE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540213
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.704418
• LogD (pH = 7.4): 0.7763286
• Log P: 0.98298734
• Molar Refractivity: 100.8343 cm^3
• Polarizability: 39.20099 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -3.17
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5