N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-cyclohexanecarbonylpyrrolidine-2-carboxamide

• ChemBase ID: 323965
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCc2sc(nn2)N)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H25N5O2S/c17-16-20-19-13(24-16)8-9-18-14(22)12-7-4-10-21(12)15(23)11-5-2-1-3-6-11/h11-12H,1-10H2,(H2,17,20)(H,18,22)
• InChIKey: GPEXJMBUFWORAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-cyclohexanecarbonylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-cyclohexanecarbonylpyrrolidine-2-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(cyclohexylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70805454
• LogD (pH = 7.4): 0.70805883
• Log P: 0.70805895
• Molar Refractivity: 93.6952 cm^3
• Polarizability: 35.20213 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.12
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5