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

• ChemBase ID: 677776
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)CCCc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c1-2-26-21(28)25(11-4-6-18-5-3-10-23-15-18)20(27)22(26)8-12-24(13-9-22)16-19-7-14-29-17-19/h3,5,7,10,14-15,17H,2,4,6,8-9,11-13,16H2,1H3
• InChIKey: BHLKZJTWMQXVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-(furan-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-(furan-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-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): -1.0054827
• LogD (pH = 7.4): 0.8597323
• Log P: 1.7136421
• Molar Refractivity: 110.0167 cm^3
• Polarizability: 42.32187 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -2.81
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 6