(3R,5R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 316942
• Molecular Formular: C14H22N6O2S
• Molecular Mass: 338.42848
• Monoisotopic Mass: 338.15249497
• SMILES: s1c(nnc1CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)N
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1nnc(s1)N
• InChI: InChI=1S/C14H22N6O2S/c15-14-19-18-11(23-14)8-17-12(21)9-5-10(7-16-6-9)13(22)20-3-1-2-4-20/h9-10,16H,1-8H2,(H2,15,19)(H,17,21)/t9-,10-/m1/s1
• InChIKey: CUPNHDMTCCHDAQ-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.064342
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.7292976
• LogD (pH = 7.4): -3.253188
• Log P: -1.6942582
• Molar Refractivity: 88.3272 cm^3
• Polarizability: 33.077198 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.26
• LOG S: -1.9
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4