2-butyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 400725
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)Cc2c(C)[nH]c3c2cccc3)CCC1=O
• InChI: InChI=1S/C24H33N3O2/c1-3-4-13-26-16-24(12-10-22(26)28)11-7-14-27(17-24)23(29)15-20-18(2)25-21-9-6-5-8-19(20)21/h5-6,8-9,25H,3-4,7,10-17H2,1-2H3
• InChIKey: ZYIBSCJYKZOAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.26247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9140763
• LogD (pH = 7.4): 2.9140768
• Log P: 2.9140768
• Molar Refractivity: 116.0991 cm^3
• Polarizability: 45.88541 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -5.29
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5