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

• ChemBase ID: 581086
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: C1([C@@](C(=O)NCc2sc(nc2C)CC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C19H31N3O2S/c1-8-15-21-12(2)14(25-15)11-20-17(24)19(5)10-9-13(18(19,3)4)16(23)22(6)7/h13H,8-11H2,1-7H3,(H,20,24)/t13-,19+/m0/s1
• InChIKey: AGOMMCRBAOZXMU-ORAYPTAESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.339216
• Log P: 2.339232
• Molar Refractivity: 100.6082 cm^3
• Polarizability: 39.10719 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.442841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3379753

供应商提供(Chembridge)

• Log P: 1.91
• LOG S: -3.5
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1