3-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase ID: 475946
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C23H33N3O2/c1-17-5-7-18(8-6-17)13-24-22(27)11-12-25-14-19-9-10-21(25)16-26(15-19)23(28)20-3-2-4-20/h5-8,19-21H,2-4,9-16H2,1H3,(H,24,27)/t19-,21-/m1/s1
• InChIKey: KALLIRIHUSSUNR-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide
• Synonyms: 3-[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(4-methylbenzyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.26
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.65

JChem

• Molar Refractivity: 111.2877 cm^3
• Polarizability: 43.31216 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.634589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56475663
• LogD (pH = 7.4): 1.1533103
• Log P: 2.4282584