1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one

• ChemBase ID: 380248
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)CCC1CCNCC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H26N2O3/c1-4-18-10-9-14-6-8-17(20)19(14)12-13-5-7-15(21-2)16(11-13)22-3/h5,7,11,14,18H,4,6,8-10,12H2,1-3H3
• InChIKey: STRLDGYPOCZRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• Synonyms: 1-(3,4-dimethoxybenzyl)-5-[2-(ethylamino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0658553
• LogD (pH = 7.4): -1.5988667
• Log P: 1.1653287
• Molar Refractivity: 86.7022 cm^3
• Polarizability: 33.94086 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -1.03
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4