5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 348507
• Molecular Formular: C29H32N2O3
• Molecular Mass: 456.57598
• Monoisotopic Mass: 456.24129289
• SMILES: N1(C(c2c(OC)cccc2)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H32N2O3/c1-34-26-11-5-4-9-24(26)25-10-6-18-31(25)28(33)15-17-29(16-14-27(32)30-29)20-21-12-13-22-7-2-3-8-23(22)19-21/h2-5,7-9,11-13,19,25H,6,10,14-18,20H2,1H3,(H,30,32)
• InChIKey: UHXJWSBPOARAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-(2-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.274006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.08297
• LogD (pH = 7.4): 4.0829706
• Log P: 4.0829706
• Molar Refractivity: 133.0771 cm^3
• Polarizability: 53.02449 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -5.0
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6