5-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-(4-phenylazepan-1-yl)propyl]pyrrolidin-2-one

• ChemBase ID: 558728
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(CC1)c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H32N2O4/c30-25-10-13-27(28-25,18-20-8-9-23-24(17-20)33-19-32-23)14-11-26(31)29-15-4-7-22(12-16-29)21-5-2-1-3-6-21/h1-3,5-6,8-9,17,22H,4,7,10-16,18-19H2,(H,28,30)
• InChIKey: BIWIFIQCWDVQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-(4-phenylazepan-1-yl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-(4-phenylazepan-1-yl)propyl]pyrrolidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-oxo-3-(4-phenyl-1-azepanyl)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.995074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.400118
• LogD (pH = 7.4): 3.4001188
• Log P: 3.4001188
• Molar Refractivity: 125.4934 cm^3
• Polarizability: 49.125484 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: 3.38
• LOG S: -3.61
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6