(3R,4R)-3-cyclopropyl-4-methyl-1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 315155
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: N1(C(=O)c2sncc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1ccns1
• InChI: InChI=1S/C12H16N2O2S/c1-8-6-14(7-12(8,16)9-2-3-9)11(15)10-4-5-13-17-10/h4-5,8-9,16H,2-3,6-7H2,1H3/t8-,12+/m1/s1
• InChIKey: QXOLECZBOUEOOM-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-1-(isothiazol-5-ylcarbonyl)-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8150478
• LogD (pH = 7.4): 0.81506026
• Log P: 0.8150605
• Molar Refractivity: 65.7618 cm^3
• Polarizability: 24.93231 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.71
• LOG S: -1.75
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2