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

• ChemBase ID: 376051
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(=O)cccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)8-10-22-16-7-6-15(19(22)25)11-21(12-16)18(24)13-20-9-4-3-5-17(20)23/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KGLQOCQFUPQKMR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(2-oxopyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(2-oxo-1(2H)-pyridinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47784635
• LogD (pH = 7.4): 0.47784662
• Log P: 0.47784662
• Molar Refractivity: 97.3051 cm^3
• Polarizability: 36.454403 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.14
• LOG S: -2.68
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 4