N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase ID: 767799
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H33N3O2/c1-17-5-8-20(9-6-17)23(28)24-12-11-22(27)26-15-19-7-10-21(16-26)25(14-19)13-18-3-2-4-18/h5-6,8-9,18-19,21H,2-4,7,10-16H2,1H3,(H,24,28)/t19-,21-/m1/s1
• InChIKey: ZTVJKXRTHNSWJU-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC Traditional name: N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-4-methylbenzamide
• Synonyms: N-{3-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81033105
• LogD (pH = 7.4): 0.5204402
• Log P: 2.5587409
• Molar Refractivity: 111.8884 cm^3
• Polarizability: 43.096134 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.81
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6