(1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 470119
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-2-22-15-21(12-13-25-22)24(28)27-17-20-10-11-23(27)18-26(16-20)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,12-13,15,20,23H,2,6,9-11,14,16-18H2,1H3/t20-,23+/m0/s1
• InChIKey: GWYLBDRQEHIBQR-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-ethylisonicotinoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63445586
• LogD (pH = 7.4): 2.298627
• Log P: 3.7603805
• Molar Refractivity: 113.8314 cm^3
• Polarizability: 43.88814 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -4.84
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6