(1R,3S)-N3-ethyl-N1-(furan-3-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase ID: 607747
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCc1cocc1)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCc1cocc1
• InChI: InChI=1S/C17H26N2O3/c1-5-18-14(20)13-6-8-17(4,16(13,2)3)15(21)19-10-12-7-9-22-11-12/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,18,20)(H,19,21)/t13-,17+/m1/s1
• InChIKey: SNXMAYBYKOIZLX-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N3-ethyl-N1-(furan-3-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1R,3S)-N3-ethyl-N1-(furan-3-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• Synonyms: (1R*,3S*)-N~3~-ethyl-N~1~-(3-furylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8664054
• LogD (pH = 7.4): 1.8664063
• Log P: 1.8664063
• Molar Refractivity: 84.3219 cm^3
• Polarizability: 32.831528 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.38
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5