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

• ChemBase ID: 513968
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(c2c(C(=O)N)cccn2)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)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)7-9-22-14-6-5-13(18(22)24)10-21(11-14)17-15(16(19)23)4-3-8-20-17/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3,(H2,19,23)/t13-,14+/m0/s1
• InChIKey: KMUAELZLMNMBHH-UONOGXRCSA-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]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]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]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2843088
• LogD (pH = 7.4): 1.4254708
• Log P: 1.4276309
• Molar Refractivity: 94.3845 cm^3
• Polarizability: 35.02359 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: 1.33
• LOG S: -2.73
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4