1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 692370
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C19H29N3O2/c1-20(17-6-4-3-5-7-17)15-19(23)22-13-16-8-9-18(14-22)21(12-16)10-11-24-2/h3-7,16,18H,8-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: IXRHBJOEWJSHIU-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: N-{2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-N-methylaniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.573027
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2213115
• LogD (pH = 7.4): 0.54374814
• Log P: 1.5699127
• Molar Refractivity: 97.1018 cm^3
• Polarizability: 37.377964 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.31
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6