(2S)-N2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 338233
• Molecular Formular: C12H19N5O2S
• Molecular Mass: 297.37656
• Monoisotopic Mass: 297.12594587
• SMILES: N1(C(=O)N)[C@H](C(=O)NCc2c(nns2)C(C)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NCc1snnc1C(C)C
• InChI: InChI=1S/C12H19N5O2S/c1-7(2)10-9(20-16-15-10)6-14-11(18)8-4-3-5-17(8)12(13)19/h7-8H,3-6H2,1-2H3,(H2,13,19)(H,14,18)/t8-/m0/s1
• InChIKey: RZMXRVSEZKRYPJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.204611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4165305
• LogD (pH = 7.4): 0.41653067
• Log P: 0.41653123
• Molar Refractivity: 75.5134 cm^3
• Polarizability: 28.54593 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.02
• LOG S: -1.81
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4