8-(1H-indol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 836232
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CC(C)C
• InChI: InChI=1S/C29H36N4O3/c1-21(2)19-32-27(34)29(33(28(32)35)15-12-22-8-10-25(36-3)11-9-22)13-16-31(17-14-29)20-24-18-23-6-4-5-7-26(23)30-24/h4-11,18,21,30H,12-17,19-20H2,1-3H3
• InChIKey: ZCQOSRPUIVGQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2873136
• LogD (pH = 7.4): 3.0502074
• Log P: 4.0950875
• Molar Refractivity: 141.482 cm^3
• Polarizability: 55.918728 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.29
• LOG S: -5.87
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 6