(1S,5R)-3-cyclohexanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 763878
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3CCCCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C1CCCCC1
• InChI: InChI=1S/C18H25N3O2S/c22-17(13-4-2-1-3-5-13)20-8-14-6-7-16(10-20)21(18(14)23)9-15-11-24-12-19-15/h11-14,16H,1-10H2/t14-,16+/m0/s1
• InChIKey: LGNGCJOWSDGKHB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclohexanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-cyclohexanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(cyclohexylcarbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7528276
• LogD (pH = 7.4): 1.7529718
• Log P: 1.7529736
• Molar Refractivity: 92.305 cm^3
• Polarizability: 35.992085 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -2.96
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3