N-(adamantan-2-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 333773
• Molecular Formular: C26H35FN2O3
• Molecular Mass: 442.5661032
• Monoisotopic Mass: 442.26317121
• SMILES: C12C(C3CC(C2)CC(C1)C3)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCC2C3CC4CC2CC(C3)C4)CCC(=O)N1
• InChI: InChI=1S/C26H35FN2O3/c1-32-23-13-16(2-3-22(23)27)14-26(7-5-25(31)29-26)6-4-24(30)28-15-21-19-9-17-8-18(11-19)12-20(21)10-17/h2-3,13,17-21H,4-12,14-15H2,1H3,(H,28,30)(H,29,31)
• InChIKey: UPPMGDDNBCAREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(adamantan-2-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(2-adamantylmethyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1573896
• LogD (pH = 7.4): 3.1573899
• Log P: 3.15739
• Molar Refractivity: 120.4578 cm^3
• Polarizability: 47.009804 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -4.04
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7