(1S,3R)-N1-[3-(2-fluorophenyl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase ID: 770969
• Molecular Formular: C21H31FN2O2
• Molecular Mass: 362.4814432
• Monoisotopic Mass: 362.23695646
• SMILES: C1([C@@](C(=O)NCCCc2c(F)cccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCCc1ccccc1F)N(C)C
• InChI: InChI=1S/C21H31FN2O2/c1-20(2)16(18(25)24(4)5)12-13-21(20,3)19(26)23-14-8-10-15-9-6-7-11-17(15)22/h6-7,9,11,16H,8,10,12-14H2,1-5H3,(H,23,26)/t16-,21+/m0/s1
• InChIKey: DGGYSJXGFKFCHN-HRAATJIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N1-[3-(2-fluorophenyl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1S,3R)-N1-[3-(2-fluorophenyl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~1~-[3-(2-fluorophenyl)propyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4689586
• LogD (pH = 7.4): 3.4689608
• Log P: 3.4689608
• Molar Refractivity: 101.529 cm^3
• Polarizability: 39.296085 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -4.34
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6