2-[9-(1H-indole-6-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase ID: 578850
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)C(=O)c2ccc3c(c2)[nH]cc3)CCC1=O
• InChI: InChI=1S/C20H24N4O3/c21-17(25)12-24-13-20(5-3-18(24)26)6-9-23(10-7-20)19(27)15-2-1-14-4-8-22-16(14)11-15/h1-2,4,8,11,22H,3,5-7,9-10,12-13H2,(H2,21,25)
• InChIKey: WOCHUCDUAKYOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(1H-indole-6-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC Traditional name: 2-[9-(1H-indole-6-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• Synonyms: 2-[9-(1H-indol-6-ylcarbonyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.989041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07441593
• LogD (pH = 7.4): -0.074415736
• Log P: -0.07441573
• Molar Refractivity: 101.0852 cm^3
• Polarizability: 39.585426 Å^3
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.59
• LOG S: -2.69
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 3