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

• ChemBase ID: 735028
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)c2[nH]ccc2)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)c1[nH]ccc1)C
• InChI: InChI=1S/C17H23N3O2/c1-12(2)7-9-20-14-6-5-13(16(20)21)10-19(11-14)17(22)15-4-3-8-18-15/h3-4,7-8,13-14,18H,5-6,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: RTUCIDNFEMGKDU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7574835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.390039
• LogD (pH = 7.4): 1.3900391
• Log P: 1.3900393
• Molar Refractivity: 86.229 cm^3
• Polarizability: 32.487434 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.25
• LOG S: -2.92
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3