5-(3-{4-azatricyclo[4.3.1.13,8]undecan-4-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 365598
• Molecular Formular: C28H34N2O2
• Molecular Mass: 430.58176
• Monoisotopic Mass: 430.26202834
• SMILES: N1(C2CC3CC(C1)CC(C2)C3)C(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CC2CC3CC1CC(C2)C3)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H34N2O2/c31-26-8-10-28(29-26,17-23-6-3-5-22-4-1-2-7-25(22)23)11-9-27(32)30-18-21-13-19-12-20(14-21)16-24(30)15-19/h1-7,19-21,24H,8-18H2,(H,29,31)
• InChIKey: JERFASWKKLCCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(3-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-[3-(4-azatricyclo[4.3.1.1~3,8~]undec-4-yl)-3-oxopropyl]-5-(1-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8516235
• LogD (pH = 7.4): 3.851627
• Log P: 3.851627
• Molar Refractivity: 125.8393 cm^3
• Polarizability: 50.509033 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.21
• LOG S: -3.69
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5