2-{1-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase ID: 641865
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CC(=O)N
• InChI: InChI=1S/C21H27N5O3/c1-3-26-20(29)25(14-18(22)27)19(28)21(26)8-10-24(11-9-21)13-15-12-23(2)17-7-5-4-6-16(15)17/h4-7,12H,3,8-11,13-14H2,1-2H3,(H2,22,27)
• InChIKey: AYLKWVRJZDLLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC Traditional name: 2-{1-ethyl-8-[(1-methylindol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• Synonyms: 2-{1-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7703495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9698408
• LogD (pH = 7.4): -1.4921327
• Log P: 0.32684475
• Molar Refractivity: 109.5816 cm^3
• Polarizability: 43.082195 Å^3
• Polar Surface Area: 91.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.6
• Polar Surface Area: 91.88 Å^2
• Rotatable Bonds: 4