8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 669111
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc2c(c1)nsn2)C(=O)O
• InChI: InChI=1S/C16H18N4O3S/c21-14-8-11(15(22)23)16(17-14)3-5-20(6-4-16)9-10-1-2-12-13(7-10)19-24-18-12/h1-2,7,11H,3-6,8-9H2,(H,17,21)(H,22,23)
• InChIKey: WCRAPIUZOGUHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8016114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.093418
• LogD (pH = 7.4): -2.206579
• Log P: -2.0925126
• Molar Refractivity: 88.7795 cm^3
• Polarizability: 35.035805 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -3.06
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3