(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 602597
• Molecular Formular: C24H27FN2O
• Molecular Mass: 378.4823832
• Monoisotopic Mass: 378.21074171
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C24H27FN2O/c25-21-9-6-18(7-10-21)14-26-15-19-8-11-22(17-26)27(16-19)23(28)24(12-13-24)20-4-2-1-3-5-20/h1-7,9-10,19,22H,8,11-17H2/t19-,22+/m0/s1
• InChIKey: BMAUHDJEXJDQDY-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(1-phenylcyclopropyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9555638
• LogD (pH = 7.4): 3.6706586
• Log P: 4.171059
• Molar Refractivity: 108.955 cm^3
• Polarizability: 42.214436 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.94
• LOG S: -5.32
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4