2-(3-hydroxypropyl)-8-[(1-methyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 647262
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3n(ccc3cc1)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc3c(c2)n(C)cc3)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-23-12-7-19-5-4-18(14-20(19)23)15-24-10-2-8-22(16-24)9-6-21(27)25(17-22)11-3-13-26/h4-5,7,12,14,26H,2-3,6,8-11,13,15-17H2,1H3
• InChIKey: RFDSLEQYDOYPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-[(1-methyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-[(1-methylindol-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-[(1-methyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5501547
• LogD (pH = 7.4): 0.046368144
• Log P: 1.6473892
• Molar Refractivity: 108.7497 cm^3
• Polarizability: 43.140705 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.59
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5