8-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 481912
• Molecular Formular: C14H18N4O4S
• Molecular Mass: 338.38212
• Monoisotopic Mass: 338.10487608
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C14H18N4O4S/c1-15-13-16-9(7-23-13)11(20)18-4-2-14(3-5-18)8(12(21)22)6-10(19)17-14/h7-8H,2-6H2,1H3,(H,15,16)(H,17,19)(H,21,22)
• InChIKey: AHKRSMBKKGAIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0558305
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4242663
• LogD (pH = 7.4): -4.094225
• Log P: -0.9676425
• Molar Refractivity: 83.1297 cm^3
• Polarizability: 31.00294 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.69
• LOG S: -0.68
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3