3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]propanamide

• ChemBase ID: 321910
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NC[C@@H]2Oc3c(CC2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C25H28N2O5/c28-23(26-15-19-7-6-18-3-1-2-4-20(18)32-19)9-11-25(12-10-24(29)27-25)14-17-5-8-21-22(13-17)31-16-30-21/h1-5,8,13,19H,6-7,9-12,14-16H2,(H,26,28)(H,27,29)/t19-,25?/m1/s1
• InChIKey: BGJMUVUEOOGPKS-OEPVSBQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76992
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6489587
• LogD (pH = 7.4): 2.6489587
• Log P: 2.648959
• Molar Refractivity: 117.3431 cm^3
• Polarizability: 46.06065 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -3.25
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7