3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase ID: 368560
• Molecular Formular: C22H27N3O4S
• Molecular Mass: 429.53248
• Monoisotopic Mass: 429.17222736
• SMILES: n1c(c(sc1)CCCNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCCc1scnc1C
• InChI: InChI=1S/C22H27N3O4S/c1-15-19(30-13-24-15)3-2-10-23-20(26)6-8-22(9-7-21(27)25-22)12-16-4-5-17-18(11-16)29-14-28-17/h4-5,11,13H,2-3,6-10,12,14H2,1H3,(H,23,26)(H,25,27)
• InChIKey: XYZSWNBRCSOAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8406539
• LogD (pH = 7.4): 1.8409859
• Log P: 1.8409903
• Molar Refractivity: 112.9167 cm^3
• Polarizability: 43.915436 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -2.85
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 9