3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 708591
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H30N4O2/c1-2-30-26(33)31(22-15-19-7-3-4-8-20(19)16-22)25(32)27(30)11-13-29(14-12-27)18-21-17-28-24-10-6-5-9-23(21)24/h3-10,17,22,28H,2,11-16,18H2,1H3
• InChIKey: YEFOPNIZVPGHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27183488
• LogD (pH = 7.4): 1.7840114
• Log P: 3.5449178
• Molar Refractivity: 129.1255 cm^3
• Polarizability: 50.835224 Å^3
• Polar Surface Area: 59.65 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: 3.24
• LOG S: -5.91
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3