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

• ChemBase ID: 671724
• Molecular Formular: C29H34N4O2
• Molecular Mass: 470.60586
• Monoisotopic Mass: 470.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H34N4O2/c1-20(2)18-32-28(35)33(24-15-21-7-3-4-8-22(21)16-24)27(34)29(32)11-13-31(14-12-29)19-23-17-30-26-10-6-5-9-25(23)26/h3-10,17,20,24,30H,11-16,18-19H2,1-2H3
• InChIKey: OSNHLYJGQDWTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-8-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-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-methylpropyl)-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-isobutyl-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): 1.1593302
• LogD (pH = 7.4): 2.671507
• Log P: 4.432413
• Molar Refractivity: 138.1211 cm^3
• Polarizability: 54.525288 Å^3
• Polar Surface Area: 59.65 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: 4.17
• LOG S: -6.42
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4