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

• ChemBase ID: 343780
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3c(CC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-16-6-3-4-9-19(16)22-21(26)24-13-15-10-11-18(24)14-23(12-15)20(25)17-7-5-8-17/h3-4,6,9,15,17-18H,2,5,7-8,10-14H2,1H3,(H,22,26)/t15-,18+/m0/s1
• InChIKey: UDFAKMNBGKXFIW-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5021305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1512165
• LogD (pH = 7.4): 3.1512175
• Log P: 3.1512177
• Molar Refractivity: 103.1762 cm^3
• Polarizability: 39.22873 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.29
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3