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

• ChemBase ID: 620088
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O/c1-15-8-16(2)10-19(9-15)21(24)23-13-18-6-7-20(14-23)22(12-18)11-17-4-3-5-17/h8-10,17-18,20H,3-7,11-14H2,1-2H3/t18-,20-/m1/s1
• InChIKey: JOWNECJWDYHGSY-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6102449
• LogD (pH = 7.4): 2.029327
• Log P: 3.9404328
• Molar Refractivity: 99.4267 cm^3
• Polarizability: 38.138443 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.53
• LOG S: -4.59
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3