(1S,5R)-3-[2-(4-hydroxyphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 579720
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccc(cc3)O)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H21N3O3S/c23-17-5-1-13(2-6-17)7-18(24)21-8-14-3-4-16(10-21)22(19(14)25)9-15-11-26-12-20-15/h1-2,5-6,11-12,14,16,23H,3-4,7-10H2/t14-,16+/m0/s1
• InChIKey: SGVPRZSAFDHJMV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(4-hydroxyphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(4-hydroxyphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(4-hydroxyphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1700587
• LogD (pH = 7.4): 1.166807
• Log P: 1.1702459
• Molar Refractivity: 97.8056 cm^3
• Polarizability: 37.718803 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -2.93
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4