(3R)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 570003
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H23N3O2S/c1-6-15-12-16-9(2)10(20-12)11(18)17-7-13(3,4)14(5,19)8-17/h19H,6-8H2,1-5H3,(H,15,16)/t14-/m0/s1
• InChIKey: YZVQAOPKKYISOG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.217847
• LogD (pH = 7.4): 1.218026
• Log P: 1.2180283
• Molar Refractivity: 81.1859 cm^3
• Polarizability: 30.362566 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.23
• LOG S: -2.88
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3