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

• ChemBase ID: 330248
• Molecular Formular: C21H29ClN2O3
• Molecular Mass: 392.91956
• Monoisotopic Mass: 392.18667048
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CC1CCCCC1
• Canonical SMILES: O=C1CCC(N1CC1CCCCC1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H29ClN2O3/c22-18-11-20-19(26-14-27-20)10-16(18)12-23-9-8-17-6-7-21(25)24(17)13-15-4-2-1-3-5-15/h10-11,15,17,23H,1-9,12-14H2
• InChIKey: IMUGTJIUDPBZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5324276
• LogD (pH = 7.4): 2.1249416
• Log P: 3.4654248
• Molar Refractivity: 105.3439 cm^3
• Polarizability: 41.727493 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -2.87
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7