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

• ChemBase ID: 623896
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCn3cncc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCCn1ccnc1
• InChI: InChI=1S/C18H23N5O2S/c24-17(2-1-6-21-7-5-19-12-21)22-8-14-3-4-16(10-22)23(18(14)25)9-15-11-26-13-20-15/h5,7,11-14,16H,1-4,6,8-10H2/t14-,16+/m0/s1
• InChIKey: IREZYLWMFIEDHN-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[4-(1H-imidazol-1-yl)butanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[4-(imidazol-1-yl)butanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[4-(1H-imidazol-1-yl)butanoyl]-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): -0.588082
• LogD (pH = 7.4): -0.12377392
• Log P: -0.055073835
• Molar Refractivity: 97.9076 cm^3
• Polarizability: 37.633377 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.54
• LOG S: -2.77
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6