7-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 483532
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CSc1cn(c3c1cccc3)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H19N3O3S/c1-20-9-14(12-4-2-3-5-13(12)20)25-10-16(23)21-7-6-18(11-21)8-15(22)19-17(18)24/h2-5,9H,6-8,10-11H2,1H3,(H,19,22,24)
• InChIKey: QXLOCINBEWHLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60075146
• LogD (pH = 7.4): 0.5999262
• Log P: 0.600762
• Molar Refractivity: 95.7866 cm^3
• Polarizability: 37.95171 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.63
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3