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

• ChemBase ID: 655140
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)[C@@H]3CC[C@@H](CC3)O)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H25N3O3S/c22-16-5-2-12(3-6-16)17(23)20-7-13-1-4-15(9-20)21(18(13)24)8-14-10-25-11-19-14/h10-13,15-16,22H,1-9H2/t12-,13-,15+,16+/m0/s1
• InChIKey: DMDNITGAIORASX-WMHQRMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(cis-4-hydroxycyclohexyl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3661091
• LogD (pH = 7.4): 0.3662532
• Log P: 0.36625504
• Molar Refractivity: 93.9745 cm^3
• Polarizability: 36.648857 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.92
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3