2-acetyl-8-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 574056
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(sc1)NC)CC2)C(=O)C
• Canonical SMILES: CNc1scc(n1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3S/c1-11(21)20-10-16(7-13(20)14(22)23)3-5-19(6-4-16)8-12-9-24-15(17-2)18-12/h9,13H,3-8,10H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: OHHUUFZQBFFFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.383655
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5980108
• LogD (pH = 7.4): -2.8043332
• Log P: -2.60127
• Molar Refractivity: 91.9907 cm^3
• Polarizability: 35.055515 Å^3
• Polar Surface Area: 85.77 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: -0.63
• LOG S: -2.54
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4