N-(cyclopropylmethyl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 373782
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCC2CC2)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCC2CC2)CCC(=O)N1
• InChI: InChI=1S/C20H28N2O4/c1-25-16-6-5-15(11-17(16)26-2)12-20(10-8-19(24)22-20)9-7-18(23)21-13-14-3-4-14/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: YMCPVIDWGJWHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(cyclopropylmethyl)-3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.302686
• LogD (pH = 7.4): 1.3026862
• Log P: 1.3026862
• Molar Refractivity: 98.3116 cm^3
• Polarizability: 38.43765 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.92
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7