(1S,5R)-3-benzyl-6-(4-propylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 415530
• Molecular Formular: C24H30N2O
• Molecular Mass: 362.5078
• Monoisotopic Mass: 362.23581359
• SMILES: N1(C(=O)c2ccc(cc2)CCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O/c1-2-6-19-9-12-22(13-10-19)24(27)26-17-21-11-14-23(26)18-25(16-21)15-20-7-4-3-5-8-20/h3-5,7-10,12-13,21,23H,2,6,11,14-18H2,1H3/t21-,23+/m0/s1
• InChIKey: HKSZPVNZYVJTNX-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(4-propylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(4-propylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(4-propylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9729247
• LogD (pH = 7.4): 3.7304108
• Log P: 4.815476
• Molar Refractivity: 111.6571 cm^3
• Polarizability: 43.03696 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.15
• LOG S: -5.39
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5