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

• ChemBase ID: 313757
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O2S/c1-2-24-19(26)23(14-17-5-3-4-9-21-17)18(25)20(24)7-10-22(11-8-20)13-16-6-12-27-15-16/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3
• InChIKey: IRTOKRRXKTWPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-(2-pyridinylmethyl)-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1926731
• LogD (pH = 7.4): 0.5749548
• Log P: 1.7020805
• Molar Refractivity: 104.7309 cm^3
• Polarizability: 40.428043 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -3.18
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4