1-cyclohexanecarbonyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 626434
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN2C(=O)C2CCCCC2)ccc1O
• InChI: InChI=1S/C20H28N2O4/c1-26-18-12-14(9-10-17(18)23)13-21-19(24)16-8-5-11-22(16)20(25)15-6-3-2-4-7-15/h9-10,12,15-16,23H,2-8,11,13H2,1H3,(H,21,24)
• InChIKey: QQRHQPCRKTVAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-(4-hydroxy-3-methoxybenzyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.928689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3062563
• LogD (pH = 7.4): 2.304998
• Log P: 2.306273
• Molar Refractivity: 98.608 cm^3
• Polarizability: 38.365395 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.65
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5