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

• ChemBase ID: 529111
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C27H30N4O3/c32-25-27(11-15-29(16-12-27)19-24-10-17-34-21-24)31(20-23-6-2-1-3-7-23)26(33)30(25)14-5-9-22-8-4-13-28-18-22/h1-4,6-8,10,13,17-18,21H,5,9,11-12,14-16,19-20H2
• InChIKey: KPMOIJBTBFOSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-(furan-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-(furan-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-(3-furylmethyl)-3-[3-(3-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): 0.34904802
• LogD (pH = 7.4): 2.2143056
• Log P: 3.0813072
• Molar Refractivity: 129.8807 cm^3
• Polarizability: 50.060467 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -3.89
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 8