2-butyl-8-(1H-indole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 699951
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc3c(c2)cc[nH]3)CCC1=O
• InChI: InChI=1S/C22H29N3O2/c1-2-3-12-24-15-22(10-7-20(24)26)9-4-13-25(16-22)21(27)18-5-6-19-17(14-18)8-11-23-19/h5-6,8,11,14,23H,2-4,7,9-10,12-13,15-16H2,1H3
• InChIKey: NEWAYGAHMXRGDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-(1H-indole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(1H-indole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-(1H-indol-5-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7343495
• LogD (pH = 7.4): 2.73435
• Log P: 2.73435
• Molar Refractivity: 106.898 cm^3
• Polarizability: 42.05974 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -3.83
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4