8-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 379657
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCC2(OC(=O)NC2)CCC1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O3S/c1-21-11-16(14-5-2-3-6-15(14)21)26-12-17(23)22-9-4-7-19(8-10-22)13-20-18(24)25-19/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H,20,24)
• InChIKey: BOFKVESAGIJOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0070305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.649882
• LogD (pH = 7.4): 1.649881
• Log P: 1.649882
• Molar Refractivity: 101.6623 cm^3
• Polarizability: 40.409233 Å^3
• Polar Surface Area: 63.57 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: 2.63
• LOG S: -4.17
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3