(2S)-1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxamide

• ChemBase ID: 333376
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1([C@H](C(=O)N)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC[C@H]1C(=O)N)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N3O3/c24-22(29)19-6-3-13-26(19)21(28)10-12-23(11-9-20(27)25-23)15-16-7-8-17-4-1-2-5-18(17)14-16/h1-2,4-5,7-8,14,19H,3,6,9-13,15H2,(H2,24,29)(H,25,27)/t19-,23?/m0/s1
• InChIKey: XEEKZPUHCAYJQL-HSTJUUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3393985
• LogD (pH = 7.4): 1.3393987
• Log P: 1.3393987
• Molar Refractivity: 109.9832 cm^3
• Polarizability: 43.93481 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -1.74
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6