(3R,4R)-3-cyclobutyl-4-methyl-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 379324
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H26N2O2S/c1-10(2)15-18-12(4)14(22-15)16(20)19-8-11(3)17(21,9-19)13-6-5-7-13/h10-11,13,21H,5-9H2,1-4H3/t11-,17+/m1/s1
• InChIKey: UYJBMSCVZRILAI-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4467106
• LogD (pH = 7.4): 2.4467647
• Log P: 2.4467654
• Molar Refractivity: 87.8638 cm^3
• Polarizability: 33.917534 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: 1.49
• LOG S: -2.82
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3