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

• ChemBase ID: 839261
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)[C@@H](C[C@@H](C1)F)CNC(=O)CC
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCc1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C18H23FN2O4/c1-2-17(22)20-9-14-8-13(19)10-21(14)18(23)6-4-12-3-5-15-16(7-12)25-11-24-15/h3,5,7,13-14H,2,4,6,8-11H2,1H3,(H,20,22)/t13-,14-/m0/s1
• InChIKey: AZSTWGCLXCCZNY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2505629
• LogD (pH = 7.4): 1.250563
• Log P: 1.2505631
• Molar Refractivity: 88.2066 cm^3
• Polarizability: 34.517918 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.82
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6