5-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 630412
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H30N2O3/c1-17-15-26(16-18(2)29-17)23(28)10-12-24(11-9-22(27)25-24)14-19-7-8-20-5-3-4-6-21(20)13-19/h3-8,13,17-18H,9-12,14-16H2,1-2H3,(H,25,27)/t17-,18+,24?
• InChIKey: GZBWUTBETXCBAF-QLCVBSLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-3-oxopropyl}-5-(2-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6652532
• LogD (pH = 7.4): 2.6652539
• Log P: 2.6652539
• Molar Refractivity: 112.7022 cm^3
• Polarizability: 45.27017 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -3.39
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5