(1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 424877
• Molecular Formular: C22H31N3S
• Molecular Mass: 369.56664
• Monoisotopic Mass: 369.22386901
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3S/c1-2-22-23-20(17-26-22)15-25-14-19-10-11-21(25)16-24(13-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17,19,21H,2,6,9-16H2,1H3/t19-,21+/m0/s1
• InChIKey: ACXRNIDDGVBYFG-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polarizability: 43.088802 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9012625
• LogD (pH = 7.4): 2.001786
• Log P: 4.3534164
• Molar Refractivity: 110.1946 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 4.01
• LOG S: -4.31