(2S)-N2-[2-(3-methoxy-4-propoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 487361
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(=O)N)[C@H](C(=O)NCCc2cc(c(cc2)OCCC)OC)CCC1
• Canonical SMILES: CCCOc1ccc(cc1OC)CCNC(=O)[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-3-11-25-15-7-6-13(12-16(15)24-2)8-9-20-17(22)14-5-4-10-21(14)18(19)23/h6-7,12,14H,3-5,8-11H2,1-2H3,(H2,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: XTYHKOQZFNQELO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-[2-(3-methoxy-4-propoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-[2-(3-methoxy-4-propoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-[2-(3-methoxy-4-propoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.173111
• LogD (pH = 7.4): 1.173111
• Log P: 1.173111
• Molar Refractivity: 94.5924 cm^3
• Polarizability: 36.63414 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.23
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8