(1S,5R)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 611753
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3nc(sc3)N)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C18H26N4O2S/c1-12(2)7-8-22-15-5-3-13(17(22)24)9-21(10-15)16(23)6-4-14-11-25-18(19)20-14/h7,11,13,15H,3-6,8-10H2,1-2H3,(H2,19,20)/t13-,15+/m0/s1
• InChIKey: RJZKGNLETIBIKA-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1418011
• LogD (pH = 7.4): 1.2020918
• Log P: 1.2029209
• Molar Refractivity: 99.2034 cm^3
• Polarizability: 37.611675 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.35
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5