(3R,4S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 597856
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C15H20N4S/c1-2-6-12-9-19(10-13(12)16)15-18-17-14(20-15)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10,16H2,1H3/t12-,13-/m0/s1
• InChIKey: NFHZRFOCPDKHJJ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07150041
• LogD (pH = 7.4): 0.7195878
• Log P: 3.0850348
• Molar Refractivity: 94.5275 cm^3
• Polarizability: 32.33646 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -2.75
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4