(2R,6S)-2,6-dimethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine

• ChemBase ID: 707834
• Molecular Formular: C13H21N5OS
• Molecular Mass: 295.40374
• Monoisotopic Mass: 295.14668132
• SMILES: n12c(sc(n1)CN1C[C@@H](O[C@@H](C1)C)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C13H21N5OS/c1-4-5-11-14-15-13-18(11)16-12(20-13)8-17-6-9(2)19-10(3)7-17/h9-10H,4-8H2,1-3H3/t9-,10+
• InChIKey: RPQVBUONIFAKCZ-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine
• Synonyms: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5513735
• LogD (pH = 7.4): 1.7170478
• Log P: 1.7196276
• Molar Refractivity: 101.2757 cm^3
• Polarizability: 30.106022 Å^3
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -2.28
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 4