2-[2-(dimethylamino)ethyl]-9-(1H-indole-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 755736
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccc3c(c2)[nH]cc3)CCC1=O)C
• InChI: InChI=1S/C22H30N4O2/c1-24(2)13-14-26-16-22(7-5-20(26)27)8-11-25(12-9-22)21(28)18-4-3-17-6-10-23-19(17)15-18/h3-4,6,10,15,23H,5,7-9,11-14,16H2,1-2H3
• InChIKey: PXFLWILKJCVATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-9-(1H-indole-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-9-(1H-indole-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-9-(1H-indol-6-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.057133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.581489
• LogD (pH = 7.4): 0.17382486
• Log P: 1.2731881
• Molar Refractivity: 111.1975 cm^3
• Polarizability: 43.587513 Å^3
• Polar Surface Area: 59.65 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: 0.71
• LOG S: -2.6
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4