2-hydroxy-N-[(3R,4S)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 356102
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: c1(c(nns1)C)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1snnc1C
• InChI: InChI=1S/C13H22N4O2S/c1-8(2)10-4-17(5-11(10)14-13(19)7-18)6-12-9(3)15-16-20-12/h8,10-11,18H,4-7H2,1-3H3,(H,14,19)/t10-,11+/m1/s1
• InChIKey: XOBZPHSJASRKTH-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3R,4S)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-hydroxy-N-[(3R,4S)-4-isopropyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-3-yl]acetamide
• Synonyms: 2-hydroxy-N-{(3R*,4S*)-4-isopropyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.98
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.71

JChem

• Molar Refractivity: 78.5027 cm^3
• Polarizability: 30.11994 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.310196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8449587
• LogD (pH = 7.4): -0.21420738
• Log P: 0.13091773