3-(1,3-benzothiazol-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 693062
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc2scnc2cc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1ccc3c(c1)scn3)CCNCC2
• InChI: InChI=1S/C15H16N4O2S/c20-13-15(3-5-16-6-4-15)18-14(21)19(13)8-10-1-2-11-12(7-10)22-9-17-11/h1-2,7,9,16H,3-6,8H2,(H,18,21)
• InChIKey: PTIVMVVNNXAAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(1,3-benzothiazol-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(1,3-benzothiazol-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.26261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7094157
• LogD (pH = 7.4): -2.0117514
• Log P: 0.22923063
• Molar Refractivity: 81.8223 cm^3
• Polarizability: 32.84948 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.34
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2