(1S,5R)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 387127
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(nc1)CC)Cc1ncsc1
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H23N5OS/c1-2-21-7-13(5-19-21)6-20-8-14-3-4-16(10-20)22(17(14)23)9-15-11-24-12-18-15/h5,7,11-12,14,16H,2-4,6,8-10H2,1H3/t14-,16+/m0/s1
• InChIKey: RHIZGIBFHHKCLO-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(1-ethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.93715125
• LogD (pH = 7.4): 0.6390397
• Log P: 0.9217181
• Molar Refractivity: 105.0962 cm^3
• Polarizability: 35.97921 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.03
• LOG S: -3.0
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5