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

• ChemBase ID: 729895
• Molecular Formular: C15H19FN2O3
• Molecular Mass: 294.3213632
• Monoisotopic Mass: 294.1379707
• SMILES: c12c(OCO1)ccc(c2)CCC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19FN2O3/c16-11-6-12(17-7-11)8-18-15(19)4-2-10-1-3-13-14(5-10)21-9-20-13/h1,3,5,11-12,17H,2,4,6-9H2,(H,18,19)/t11-,12-/m0/s1
• InChIKey: AEGCPFMECJVFQC-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.880172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.063432
• LogD (pH = 7.4): -0.5439365
• Log P: 0.940085
• Molar Refractivity: 74.0138 cm^3
• Polarizability: 29.27685 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.05
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5