3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase ID: 816613
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: c1(ncns1)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1ncns1
• InChI: InChI=1S/C14H16N4O2S/c19-12-4-5-18(8-12)7-10-2-1-3-11(6-10)13(20)17-14-15-9-16-21-14/h1-3,6,9,12,19H,4-5,7-8H2,(H,15,16,17,20)/t12-/m0/s1
• InChIKey: SCYYTKQCZLQRBD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• Synonyms: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0166751
• LogD (pH = 7.4): 0.7242055
• Log P: 1.308676
• Molar Refractivity: 83.4881 cm^3
• Polarizability: 30.538897 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -2.62
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4