(1R,3S)-N1-[3-(dimethylamino)-2,2-dimethylpropyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase ID: 346374
• Molecular Formular: C19H37N3O2
• Molecular Mass: 339.51598
• Monoisotopic Mass: 339.28857744
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C19H37N3O2/c1-9-20-15(23)14-10-11-19(6,18(14,4)5)16(24)21-12-17(2,3)13-22(7)8/h14H,9-13H2,1-8H3,(H,20,23)(H,21,24)/t14-,19+/m1/s1
• InChIKey: GDLYRCRKPSEEJS-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N1-[3-(dimethylamino)-2,2-dimethylpropyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1R,3S)-N1-[3-(dimethylamino)-2,2-dimethylpropyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• Synonyms: (1R*,3S*)-N~1~-[3-(dimethylamino)-2,2-dimethylpropyl]-N~3~-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.82484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2789978
• LogD (pH = 7.4): 0.13857245
• Log P: 2.0519671
• Molar Refractivity: 98.8397 cm^3
• Polarizability: 38.93708 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.09
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7