(2S)-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}propanamide

• ChemBase ID: 447788
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N[C@H](C(=O)N)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N[C@H](C(=O)N)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-14(20(22)27)23-18(25)8-10-21(11-9-19(26)24-21)13-15-6-7-16-4-2-3-5-17(16)12-15/h2-7,12,14H,8-11,13H2,1H3,(H2,22,27)(H,23,25)(H,24,26)/t14-,21?/m0/s1
• InChIKey: VERXRUVETDQULJ-YXWRBFHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}propanamide
• IUPAC Traditional name: (2S)-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}propanamide
• Synonyms: N~2~-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.900673
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0667331
• LogD (pH = 7.4): 1.066732
• Log P: 1.0667332
• Molar Refractivity: 102.2941 cm^3
• Polarizability: 40.979828 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.3
• LOG S: -1.11
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7