1-(adamantan-2-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 551610
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C15H21NO3/c17-13-6-12(15(18)19)7-16(13)14-10-2-8-1-9(4-10)5-11(14)3-8/h8-12,14H,1-7H2,(H,18,19)
• InChIKey: LPAZCSFGMYEPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(adamantan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-adamantyl)-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.444811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10812812
• LogD (pH = 7.4): -1.6545414
• Log P: 1.1985213
• Molar Refractivity: 68.6907 cm^3
• Polarizability: 27.199816 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.07
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2