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

• ChemBase ID: 757730
• Molecular Formular: C20H29ClN2O4
• Molecular Mass: 396.90826
• Monoisotopic Mass: 396.1815851
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CCCOC(C)C
• Canonical SMILES: CC(OCCCN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O)C
• InChI: InChI=1S/C20H29ClN2O4/c1-14(2)25-9-3-8-23-16(4-5-20(23)24)6-7-22-12-15-10-18-19(11-17(15)21)27-13-26-18/h10-11,14,16,22H,3-9,12-13H2,1-2H3
• InChIKey: YWAFHHKWSOEWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79548836
• LogD (pH = 7.4): 0.79702556
• Log P: 2.1375086
• Molar Refractivity: 104.6752 cm^3
• Polarizability: 41.326775 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -2.4
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9