(1R,5R)-6-(cyclobutylmethyl)-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 609149
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c1-24-19-9-6-17(7-10-19)20(23)22-13-16-5-8-18(14-22)21(12-16)11-15-3-2-4-15/h6-7,9-10,15-16,18H,2-5,8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: PCXZEBGWYBVYIL-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5601749
• LogD (pH = 7.4): 0.885164
• Log P: 2.7559187
• Molar Refractivity: 95.8075 cm^3
• Polarizability: 37.115074 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -4.27
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4