3-[(1-ethyl-1H-indol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 612318
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c3ccn(c3ccc1)CC)CC2
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C21H30N4O/c1-3-25-13-8-18-17(6-4-7-19(18)25)16-24-14-9-21(10-15-24)20(26)22-11-5-12-23(21)2/h4,6-8,13H,3,5,9-12,14-16H2,1-2H3,(H,22,26)
• InChIKey: QPGLIECROJZYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-indol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[(1-ethylindol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[(1-ethyl-1H-indol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.801775
• LogD (pH = 7.4): -0.4543258
• Log P: 1.6319934
• Molar Refractivity: 106.5233 cm^3
• Polarizability: 42.227287 Å^3
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.56
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 3