8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 610295
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)Cc1cccnc1)C
• InChI: InChI=1S/C27H33N5O2/c1-20(2)9-13-32-26(34)31(18-21-6-5-12-28-17-21)25(33)27(32)10-14-30(15-11-27)19-23-16-22-7-3-4-8-24(22)29-23/h3-8,12,16-17,20,29H,9-11,13-15,18-19H2,1-2H3
• InChIKey: QKFRIXIULPYAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-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): 0.23353387
• LogD (pH = 7.4): 2.0671587
• Log P: 3.11304
• Molar Refractivity: 132.7849 cm^3
• Polarizability: 52.499092 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -5.45
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6