N-(adamantan-2-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 349031
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C1(C2CC3CC1CC(C2)C3)NC(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)C3)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C22H30N2O3/c25-19(23-21-16-9-14-8-15(11-16)12-17(21)10-14)3-5-22(6-4-20(26)24-22)13-18-2-1-7-27-18/h1-2,7,14-17,21H,3-6,8-13H2,(H,23,25)(H,24,26)
• InChIKey: LHROBAKAKBZZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(adamantan-2-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-2-adamantyl-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8447984
• LogD (pH = 7.4): 1.8447992
• Log P: 1.8447993
• Molar Refractivity: 101.3947 cm^3
• Polarizability: 39.853554 Å^3
• Polar Surface Area: 71.34 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: 2.49
• LOG S: -2.84
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 6