3-(2H-1,3-benzodioxol-5-yl)-1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase ID: 824244
• Molecular Formular: C13H16FN3O3
• Molecular Mass: 281.2828432
• Monoisotopic Mass: 281.11756961
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H16FN3O3/c14-8-3-10(15-5-8)6-16-13(18)17-9-1-2-11-12(4-9)20-7-19-11/h1-2,4,8,10,15H,3,5-7H2,(H2,16,17,18)/t8-,10-/m0/s1
• InChIKey: GFLCFJDKILJTGK-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• Synonyms: N-1,3-benzodioxol-5-yl-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4337814
• LogD (pH = 7.4): -0.91321164
• Log P: 0.5688755
• Molar Refractivity: 69.8227 cm^3
• Polarizability: 26.773354 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.2
• LOG S: -2.28
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3