2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 569342
• Molecular Formular: C14H23N5O3S2
• Molecular Mass: 373.49412
• Monoisotopic Mass: 373.12423162
• SMILES: s1c(nnc1N)SCC(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CSc1nnc(s1)N)O
• InChI: InChI=1S/C14H23N5O3S2/c15-3-6-22-10-7-9(20)14(10)1-4-19(5-2-14)11(21)8-23-13-18-17-12(16)24-13/h9-10,20H,1-8,15H2,(H2,16,17)/t9-,10+/m1/s1
• InChIKey: ZZLAZORETGNZHO-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249838
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.5299177
• LogD (pH = 7.4): -3.5539067
• Log P: -1.5468563
• Molar Refractivity: 95.2958 cm^3
• Polarizability: 36.279495 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.28
• LOG S: -2.99
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 6