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

• ChemBase ID: 410138
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H23N5O2S/c1-3-15-11(2)16(21-20-15)18(25)22-6-12-4-5-14(8-22)23(17(12)24)7-13-9-26-10-19-13/h9-10,12,14H,3-8H2,1-2H3,(H,20,21)/t12-,14+/m0/s1
• InChIKey: KCDCVKORGIYSMH-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0629013
• LogD (pH = 7.4): 1.063134
• Log P: 1.0631583
• Molar Refractivity: 99.5978 cm^3
• Polarizability: 37.27634 Å^3
• Polar Surface Area: 82.19 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: -0.58
• LOG S: -2.73
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4