8-[2-(3-acetyl-1H-indol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 760833
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1CCC2(CC(=O)NC2)CC1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C22H27N3O3/c1-3-18(25-13-17(15(2)26)16-6-4-5-7-19(16)25)21(28)24-10-8-22(9-11-24)12-20(27)23-14-22/h4-7,13,18H,3,8-12,14H2,1-2H3,(H,23,27)
• InChIKey: KSONIAZLBRHGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3-acetyl-1H-indol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(3-acetylindol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[2-(3-acetyl-1H-indol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2793094
• LogD (pH = 7.4): 1.2793094
• Log P: 1.2793095
• Molar Refractivity: 106.8265 cm^3
• Polarizability: 42.3282 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -2.66
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4