8-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 730995
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c23-15-9-19-12-2-1-11(7-13(12)21-15)16(24)22-5-3-18(4-6-22)8-14(17(25)26)20-10-18/h1-2,7,14,19-20H,3-6,8-10H2,(H,21,23)(H,25,26)
• InChIKey: WDHUKUNCJPXUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(3-oxo-1,2,3,4-tetrahydro-6-quinoxalinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4915102
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.0897057
• LogD (pH = 7.4): -3.089746
• Log P: -3.089673
• Molar Refractivity: 96.8983 cm^3
• Polarizability: 35.687233 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.22
• LOG S: -4.15
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 2