7-(2-hydroxyethyl)-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 323537
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H23N5O3S/c1-11-16-14(18-17-11)24-9-12(22)20-6-4-15(10-20)3-2-5-19(7-8-21)13(15)23/h21H,2-10H2,1H3,(H,16,17,18)
• InChIKey: MQPFHWWAJNRPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxyethyl)-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(2-hydroxyethyl)-2-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-hydroxyethyl)-2-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33319134
• LogD (pH = 7.4): -0.38155192
• Log P: -0.3325231
• Molar Refractivity: 92.5291 cm^3
• Polarizability: 34.87172 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.79
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 5