9-(1H-indole-5-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 788520
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCOC)CC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2ccc3c(c2)cc[nH]3)CCC1=O
• InChI: InChI=1S/C21H27N3O3/c1-27-13-12-24-15-21(6-4-19(24)25)7-10-23(11-8-21)20(26)17-2-3-18-16(14-17)5-9-22-18/h2-3,5,9,14,22H,4,6-8,10-13,15H2,1H3
• InChIKey: MHIOCKARRHHLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-indole-5-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1H-indole-5-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1H-indol-5-ylcarbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2075678
• LogD (pH = 7.4): 1.207568
• Log P: 1.207568
• Molar Refractivity: 104.2219 cm^3
• Polarizability: 40.90267 Å^3
• Polar Surface Area: 65.64 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: 0.57
• LOG S: -2.38
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4