3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 387843
• Molecular Formular: C12H17N5O3S
• Molecular Mass: 311.36008
• Monoisotopic Mass: 311.10521043
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C12H17N5O3S/c1-21-7-8-14-9(20-16-8)6-17-10(18)12(15-11(17)19)2-4-13-5-3-12/h13H,2-7H2,1H3,(H,15,19)
• InChIKey: VVZQQSVKUILGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.90477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9561799
• LogD (pH = 7.4): -3.160538
• Log P: -1.0507076
• Molar Refractivity: 77.7993 cm^3
• Polarizability: 29.545012 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -2.67
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4