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

• ChemBase ID: 401622
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C18H20N4O3S/c1-25-13-4-2-3-12(9-13)15-20-10-14(26-15)11-22-16(23)18(21-17(22)24)5-7-19-8-6-18/h2-4,9-10,19H,5-8,11H2,1H3,(H,21,24)
• InChIKey: RXJWKFQTUCOILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.086906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1913419
• LogD (pH = 7.4): -1.4934887
• Log P: 0.64995813
• Molar Refractivity: 107.3089 cm^3
• Polarizability: 38.148766 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -3.95
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4