N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide

• ChemBase ID: 504884
• Molecular Formular: C17H21FN2O5
• Molecular Mass: 352.3574432
• Monoisotopic Mass: 352.14345
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)[C@@H](C[C@@H](C1)F)CNC(=O)COC
• Canonical SMILES: COCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)OCCO2)F
• InChI: InChI=1S/C17H21FN2O5/c1-23-10-16(21)19-8-13-7-12(18)9-20(13)17(22)11-2-3-14-15(6-11)25-5-4-24-14/h2-3,6,12-13H,4-5,7-10H2,1H3,(H,19,21)/t12-,13-/m0/s1
• InChIKey: SXGKEASRHZFCAC-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide
• Synonyms: N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15892938
• LogD (pH = 7.4): -0.15892936
• Log P: -0.15892929
• Molar Refractivity: 86.5712 cm^3
• Polarizability: 33.237217 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -3.17
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5