2-fluoro-5-({[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase ID: 316840
• Molecular Formular: C18H25FN4O2
• Molecular Mass: 348.4151032
• Monoisotopic Mass: 348.19615428
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCCC23N(CCC2)CCC3)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCCC12CCCN2CCC1
• InChI: InChI=1S/C18H25FN4O2/c1-20-16(24)14-12-13(4-5-15(14)19)22-17(25)21-9-8-18-6-2-10-23(18)11-3-7-18/h4-5,12H,2-3,6-11H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: UBTNRSOHVZSMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-({[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC Traditional name: 2-fluoro-5-({[2-(hexahydropyrrolizin-7a-yl)ethyl]carbamoyl}amino)-N-methylbenzamide
• Synonyms: 2-fluoro-N-methyl-5-[({[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.755909
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2873082
• LogD (pH = 7.4): -1.5961256
• Log P: 1.1918399
• Molar Refractivity: 96.2122 cm^3
• Polarizability: 35.523872 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.53
• LOG S: -3.05
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5