(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 773641
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[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)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)9-10-24-15-8-7-14(19(24)25)11-23(12-15)20(26)18-16-5-3-4-6-17(16)21-22-18/h9,14-15H,3-8,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: JFCHOAQNNCHFRA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.23
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.2965322
• LogD (pH = 7.4): 2.2965362
• Log P: 2.2965362
• Molar Refractivity: 102.4218 cm^3
• Polarizability: 38.082973 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.951998
• H Acceptors: 3