(1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 323331
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C20H23N3O2S/c1-13(2)7-8-23-16-5-3-15(20(23)25)10-22(11-16)19(24)14-4-6-17-18(9-14)26-12-21-17/h4,6-7,9,12,15-16H,3,5,8,10-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PPPIILCVHJYPLK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1,3-benzothiazol-6-ylcarbonyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5303063
• LogD (pH = 7.4): 2.530379
• Log P: 2.53038
• Molar Refractivity: 102.6634 cm^3
• Polarizability: 40.066826 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -3.5
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3