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

• ChemBase ID: 775972
• Molecular Formular: C13H19N5O2S
• Molecular Mass: 309.38726
• Monoisotopic Mass: 309.12594587
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(nns1)C(C)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1snnc1C(C)C)CCNCC2
• InChI: InChI=1S/C13H19N5O2S/c1-8(2)10-9(21-17-16-10)7-18-11(19)13(15-12(18)20)3-5-14-6-4-13/h8,14H,3-7H2,1-2H3,(H,15,20)
• InChIKey: KVKFSGCBZGDIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.945245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7533712
• LogD (pH = 7.4): -2.0554118
• Log P: 0.046529595
• Molar Refractivity: 78.6266 cm^3
• Polarizability: 30.028858 Å^3
• Polar Surface Area: 87.22 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: 1.1
• LOG S: -2.4
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3