(1R,3S)-7-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 445793
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(c(nns1)C(C)C)CN1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1snnc1C(C)C)O
• InChI: InChI=1S/C14H23N3O2S/c1-9(2)13-10(20-16-15-13)8-17-5-3-14(4-6-17)11(18)7-12(14)19/h9,11-12,18-19H,3-8H2,1-2H3/t11-,12+
• InChIKey: UPTTULYNZGMDPX-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0565013
• LogD (pH = 7.4): 0.56341493
• Log P: 0.8945709
• Molar Refractivity: 79.4276 cm^3
• Polarizability: 30.621893 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -0.83
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3