(1S,3R)-N1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase ID: 600278
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: C1([C@@](C(=O)NCc2nnc(s2)CC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-7-12-19-20-13(24-12)10-18-15(23)17(4)9-8-11(16(17,2)3)14(22)21(5)6/h11H,7-10H2,1-6H3,(H,18,23)/t11-,17+/m0/s1
• InChIKey: GDZONUFVTXNTSK-APPDUMDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1S,3R)-N1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~1~-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2648389
• LogD (pH = 7.4): 1.2648414
• Log P: 1.264842
• Molar Refractivity: 95.6824 cm^3
• Polarizability: 36.518898 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.39
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5