2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 540710
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C21H28N4O2/c1-13(2)8-9-25-16-7-6-15(21(25)27)11-24(12-16)20-17(19(22)26)10-14-4-3-5-18(14)23-20/h8,10,15-16H,3-7,9,11-12H2,1-2H3,(H2,22,26)/t15-,16+/m0/s1
• InChIKey: UAYKHFOERQAPBF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7117954
• LogD (pH = 7.4): 2.2928295
• Log P: 2.3092325
• Molar Refractivity: 106.8419 cm^3
• Polarizability: 39.661232 Å^3
• Polar Surface Area: 79.53 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: 2.45
• LOG S: -3.98
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4