2-(3-fluorophenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 355422
• Molecular Formular: C19H22FN3OS
• Molecular Mass: 359.4608832
• Monoisotopic Mass: 359.14676156
• SMILES: N1(C(=O)Cc2cc(F)ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H22FN3OS/c20-16-3-1-2-14(6-16)7-19(24)23-9-15-4-5-18(23)11-22(8-15)10-17-12-25-13-21-17/h1-3,6,12-13,15,18H,4-5,7-11H2/t15-,18+/m0/s1
• InChIKey: KKXHPSWQJVVXNM-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(3-fluorophenyl)acetyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.081612
• LogD (pH = 7.4): 2.2022328
• Log P: 2.2760491
• Molar Refractivity: 96.3679 cm^3
• Polarizability: 37.06443 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -3.44
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4