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

• ChemBase ID: 827402
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccnc1N)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)7-9-22-16-6-5-15(18(22)23)11-21(12-16)10-14-4-3-8-20-17(14)19/h3-4,7-8,15-16H,5-6,9-12H2,1-2H3,(H2,19,20)/t15-,16+/m0/s1
• InChIKey: BXDGBPASPRKOLB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74862283
• LogD (pH = 7.4): 1.022611
• Log P: 1.5814176
• Molar Refractivity: 94.1206 cm^3
• Polarizability: 35.54311 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.12
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4