2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S,4S)-4-ethoxypyrrolidin-3-yl]acetamide

• ChemBase ID: 653118
• Molecular Formular: C10H17N5O2S2
• Molecular Mass: 303.40428
• Monoisotopic Mass: 303.08236681
• SMILES: s1c(nnc1N)SCC(=O)N[C@@H]1[C@H](CNC1)OCC
• Canonical SMILES: CCO[C@H]1CNC[C@@H]1NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C10H17N5O2S2/c1-2-17-7-4-12-3-6(7)13-8(16)5-18-10-15-14-9(11)19-10/h6-7,12H,2-5H2,1H3,(H2,11,14)(H,13,16)/t6-,7-/m0/s1
• InChIKey: HGEWEAVDZADEML-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S,4S)-4-ethoxypyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S,4S)-4-ethoxypyrrolidin-3-yl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(3S*,4S*)-4-ethoxypyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.7660635
• Log P: -0.60709584
• Molar Refractivity: 76.6341 cm^3
• Polarizability: 29.014511 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.748793
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.7919352

供应商提供(Chembridge)

• Log P: -0.11
• LOG S: -2.63
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3