ethyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate

• ChemBase ID: 453055
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H34N2O4/c1-2-33-26(32)18-23-9-5-6-16-29(23)25(31)13-15-27(14-12-24(30)28-27)19-20-10-11-21-7-3-4-8-22(21)17-20/h3-4,7-8,10-11,17,23H,2,5-6,9,12-16,18-19H2,1H3,(H,28,30)
• InChIKey: MWOMXASUZDGXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1784348
• LogD (pH = 7.4): 3.1784356
• Log P: 3.1784356
• Molar Refractivity: 126.904 cm^3
• Polarizability: 50.85974 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.19
• LOG S: -4.95
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7