(3R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 680576
• Molecular Formular: C15H23NO2S
• Molecular Mass: 281.41362
• Monoisotopic Mass: 281.14494998
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H23NO2S/c1-6-11-10(2)19-7-12(11)13(17)16-8-14(3,4)15(5,18)9-16/h7,18H,6,8-9H2,1-5H3/t15-/m0/s1
• InChIKey: PQIBWKCLMGNLKV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1658826
• LogD (pH = 7.4): 3.1658826
• Log P: 3.1658828
• Molar Refractivity: 78.9905 cm^3
• Polarizability: 29.977842 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -3.35
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2