8-[(2E)-2-methylbut-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 527261
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/C)/C)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: C/C=C(/CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1)\C
• InChI: InChI=1S/C26H32N4O2/c1-3-21(2)19-28-17-13-26(14-18-28)24(31)29(20-23-11-7-8-15-27-23)25(32)30(26)16-12-22-9-5-4-6-10-22/h3-11,15H,12-14,16-20H2,1-2H3/b21-3+
• InChIKey: ULDCOIWOQLPOFH-WSVFEZOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-2-methylbut-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2E)-2-methylbut-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(2E)-2-methyl-2-buten-1-yl]-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.113000594
• LogD (pH = 7.4): 1.8066652
• Log P: 3.214738
• Molar Refractivity: 126.7497 cm^3
• Polarizability: 48.89347 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.7
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7