4-(4-ethoxy-3-methylphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one

• ChemBase ID: 516433
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)CCCc1ccc(c(c1)C)OCC
• InChI: InChI=1S/C19H29NO3/c1-4-23-18-11-10-16(13-15(18)2)7-5-9-19(21)20-12-6-8-17(20)14-22-3/h10-11,13,17H,4-9,12,14H2,1-3H3/t17-/m0/s1
• InChIKey: PMYMCBLXVYMEFV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
• Synonyms: (2S)-1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.271688
• LogD (pH = 7.4): 3.271688
• Log P: 3.271688
• Molar Refractivity: 92.6909 cm^3
• Polarizability: 36.037003 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -4.26
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8