5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 784699
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CCCc1ccccc1
• Canonical SMILES: O=C1CCC(N1CCCc1ccccc1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H27ClN2O3/c24-20-14-22-21(28-16-29-22)13-18(20)15-25-11-10-19-8-9-23(27)26(19)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,13-14,19,25H,4,7-12,15-16H2
• InChIKey: HUDISAJDDNCJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(3-phenylpropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8758474
• LogD (pH = 7.4): 2.4683614
• Log P: 3.8088443
• Molar Refractivity: 113.5675 cm^3
• Polarizability: 44.671272 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -3.45
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9