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

• ChemBase ID: 580883
• Molecular Formular: C23H28N2O
• Molecular Mass: 348.48122
• Monoisotopic Mass: 348.22016353
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H28N2O/c26-23(22-10-4-8-19-7-1-2-9-21(19)22)25-15-18-11-12-20(16-25)24(14-18)13-17-5-3-6-17/h1-2,4,7-10,17-18,20H,3,5-6,11-16H2/t18-,20-/m1/s1
• InChIKey: LMLLCMMSOREGRM-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54892766
• LogD (pH = 7.4): 1.9168189
• Log P: 3.9030666
• Molar Refractivity: 105.7945 cm^3
• Polarizability: 42.169876 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: 3.84
• LOG S: -5.02
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3