8-[(3-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 492156
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-25-12-4-2-3-11(9-12)18-16(24)20-7-5-17(6-8-20)13(15(22)23)10-14(21)19-17/h2-4,9,13H,5-8,10H2,1H3,(H,18,24)(H,19,21)(H,22,23)
• InChIKey: JTUMELGGYDBDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(3-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[(3-methoxyphenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.90605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8733264
• LogD (pH = 7.4): -3.4839175
• Log P: -0.27346045
• Molar Refractivity: 89.5507 cm^3
• Polarizability: 33.968 Å^3
• Polar Surface Area: 107.97 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: -0.16
• LOG S: -2.91
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3