2-oxo-8-[(thiophen-2-ylmethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 760993
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCc1sccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NCc1cccs1)C(=O)O
• InChI: InChI=1S/C15H19N3O4S/c19-12-8-11(13(20)21)15(17-12)3-5-18(6-4-15)14(22)16-9-10-2-1-7-23-10/h1-2,7,11H,3-6,8-9H2,(H,16,22)(H,17,19)(H,20,21)
• InChIKey: UMJMZSZJJQWJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-[(thiophen-2-ylmethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-[(thiophen-2-ylmethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-{[(2-thienylmethyl)amino]carbonyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.03456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.972336
• LogD (pH = 7.4): -3.6349173
• Log P: -0.49600312
• Molar Refractivity: 83.0316 cm^3
• Polarizability: 32.004864 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.56
• LOG S: -2.49
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3