2-{9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 362757
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(CN(C(=O)CC2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)S(=O)(=O)c2ncn(c2)C)CCC1=O
• InChI: InChI=1S/C15H22N4O5S/c1-17-8-12(16-11-17)25(23,24)19-6-4-15(5-7-19)3-2-13(20)18(10-15)9-14(21)22/h8,11H,2-7,9-10H2,1H3,(H,21,22)
• InChIKey: KQTORGZPUJQDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: [9-(1-methylimidazol-4-ylsulfonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• Synonyms: {9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4530048
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0837946
• LogD (pH = 7.4): -4.334757
• Log P: -1.2801123
• Molar Refractivity: 89.421 cm^3
• Polarizability: 34.91519 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.15
• LOG S: -2.23
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3