2-[8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase ID: 747606
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C23H31N5O3/c1-16(2)7-10-28-22(31)27(15-20(24)29)21(30)23(28)8-11-26(12-9-23)14-18-13-17-5-3-4-6-19(17)25-18/h3-6,13,16,25H,7-12,14-15H2,1-2H3,(H2,24,29)
• InChIKey: YQTVYWFFWJEOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC Traditional name: 2-[8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• Synonyms: 2-[8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5304939
• LogD (pH = 7.4): 0.23239991
• Log P: 1.27728
• Molar Refractivity: 118.236 cm^3
• Polarizability: 46.843903 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.2
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 6