2-acetyl-8-(4-carbamoyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 483064
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: n1c(scc1C(=O)N)N1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H20N4O4S/c1-9(20)19-8-15(6-11(19)13(22)23)2-4-18(5-3-15)14-17-10(7-24-14)12(16)21/h7,11H,2-6,8H2,1H3,(H2,16,21)(H,22,23)
• InChIKey: NLRVJOLQXVEVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-(4-carbamoyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-(4-carbamoyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453834
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6890155
• LogD (pH = 7.4): -3.2715034
• Log P: -0.030468144
• Molar Refractivity: 86.9114 cm^3
• Polarizability: 32.819496 Å^3
• Polar Surface Area: 116.83 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: -1.91
• LOG S: -1.45
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 3