1-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 701117
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O2S/c1-17(2)11-20(12-18(17,3)22)16(21)14-10-23-15(19-14)9-13-7-5-4-6-8-13/h4-8,10,22H,9,11-12H2,1-3H3
• InChIKey: JCCRWZQPHGNDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: 1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7836363
• LogD (pH = 7.4): 2.7836375
• Log P: 2.7836375
• Molar Refractivity: 91.1852 cm^3
• Polarizability: 35.093 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.87
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3