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

• ChemBase ID: 341599
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3c[nH]nc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCCc1cn[nH]c1
• InChI: InChI=1S/C18H23N5O2S/c24-17(3-1-2-13-6-20-21-7-13)22-8-14-4-5-16(10-22)23(18(14)25)9-15-11-26-12-19-15/h6-7,11-12,14,16H,1-5,8-10H2,(H,20,21)/t14-,16+/m0/s1
• InChIKey: NRXPEHMPABYFIY-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66684496
• LogD (pH = 7.4): 0.6671288
• Log P: 0.6671325
• Molar Refractivity: 98.7141 cm^3
• Polarizability: 37.6265 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6