(1S,2R)-N1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 846192
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: s1c(nnc1CCNC(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1)N
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H25N5O2S/c1-2-8-17-13(21)10-5-3-4-6-11(10)14(22)18-9-7-12-19-20-15(16)23-12/h10-11H,2-9H2,1H3,(H2,16,20)(H,17,21)(H,18,22)/t10-,11+/m1/s1
• InChIKey: ZLZKGJQBTZSHIA-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-propylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.096883
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.49071655
• LogD (pH = 7.4): 0.49072057
• Log P: 0.49072072
• Molar Refractivity: 90.9401 cm^3
• Polarizability: 34.08585 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.37
• LOG S: -1.99
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7