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

• ChemBase ID: 512720
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccccn1)C
• InChI: InChI=1S/C26H31N5O2/c1-19(2)16-31-25(33)30(18-21-7-5-6-12-27-21)24(32)26(31)10-13-29(14-11-26)17-20-15-28-23-9-4-3-8-22(20)23/h3-9,12,15,19,28H,10-11,13-14,16-18H2,1-2H3
• InChIKey: NKMACIUXISKZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1H-indol-3-ylmethyl)-1-isobutyl-3-(2-pyridinylmethyl)-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): -0.3822714
• LogD (pH = 7.4): 1.1467699
• Log P: 2.9078958
• Molar Refractivity: 127.7072 cm^3
• Polarizability: 50.655598 Å^3
• Polar Surface Area: 72.54 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: 2.54
• LOG S: -4.89
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5