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

• ChemBase ID: 852925
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H32N4O3/c1-35-15-14-31-27(34)32(23-16-20-6-2-3-7-21(20)17-23)26(33)28(31)10-12-30(13-11-28)19-22-18-29-25-9-5-4-8-24(22)25/h2-9,18,23,29H,10-17,19H2,1H3
• InChIKey: QSQGPEPIPHTRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13194807
• LogD (pH = 7.4): 1.380229
• Log P: 3.1411345
• Molar Refractivity: 135.4204 cm^3
• Polarizability: 53.355713 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -5.09
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5