8-benzyl-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 380748
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1)CCCc1ccncc1)C
• InChI: InChI=1S/C27H36N4O2/c1-22(2)12-18-31-26(33)30(17-6-9-23-10-15-28-16-11-23)25(32)27(31)13-19-29(20-14-27)21-24-7-4-3-5-8-24/h3-5,7-8,10-11,15-16,22H,6,9,12-14,17-21H2,1-2H3
• InChIKey: MSSIZEMKHRWIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-benzyl-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-benzyl-1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6286018
• LogD (pH = 7.4): 2.4216886
• Log P: 3.8275068
• Molar Refractivity: 131.1769 cm^3
• Polarizability: 50.975555 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.79
• LOG S: -4.99
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8