4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 494397
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)CN2CC3(N(CC2)C)CCC(=O)NCC3)c2c(CC1)cccc2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-22-12-13-23(15-20(22)8-6-18(25)21-10-9-20)14-19(26)24-11-7-16-4-2-3-5-17(16)24/h2-5H,6-15H2,1H3,(H,21,25)
• InChIKey: PAAMBNYGPYSFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7915313
• LogD (pH = 7.4): -1.0552156
• Log P: 0.1458901
• Molar Refractivity: 101.5397 cm^3
• Polarizability: 39.37902 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.41
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2