(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(2-ethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 747133
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)Nc2c(CC)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-16-7-5-6-8-18(16)21-20(26)24-12-15-9-10-17(24)13-23(11-15)14-19(25)22(2)3/h5-8,15,17H,4,9-14H2,1-3H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: UBYHCUSPLOWMGN-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(2-ethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(2-ethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.043445572
• LogD (pH = 7.4): 1.5751071
• Log P: 1.8183514
• Molar Refractivity: 104.605 cm^3
• Polarizability: 39.64276 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.47
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4