(2S,4S)-N-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-amido)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 819887
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: N1([C@H](C(=O)NCc2c(ccc(c2)OC)OC)C[C@H](NC(=O)c2occc2)C1)C
• Canonical SMILES: COc1ccc(cc1CNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccco1)OC
• InChI: InChI=1S/C20H25N3O5/c1-23-12-14(22-20(25)18-5-4-8-28-18)10-16(23)19(24)21-11-13-9-15(26-2)6-7-17(13)27-3/h4-9,14,16H,10-12H2,1-3H3,(H,21,24)(H,22,25)/t14-,16-/m0/s1
• InChIKey: IAUGKBMPMXKKDR-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-amido)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-amido)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-(2,5-dimethoxybenzyl)-4-(2-furoylamino)-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18672548
• LogD (pH = 7.4): 0.5639758
• Log P: 0.59045887
• Molar Refractivity: 103.0975 cm^3
• Polarizability: 39.60722 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.41
• LOG S: -2.38
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7