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

• ChemBase ID: 693913
• Molecular Formular: C24H26N4O2S
• Molecular Mass: 434.55384
• Monoisotopic Mass: 434.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C24H26N4O2S/c1-2-28-23(30)27(16-19-8-5-6-12-25-19)22(29)24(28)10-13-26(14-11-24)17-20-15-18-7-3-4-9-21(18)31-20/h3-9,12,15H,2,10-11,13-14,16-17H2,1H3
• InChIKey: QGQREUZTSWLSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-benzothiophen-2-ylmethyl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1-benzothiophen-2-ylmethyl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1-benzothien-2-ylmethyl)-1-ethyl-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): -0.33143765
• LogD (pH = 7.4): 1.2335918
• Log P: 2.9301028
• Molar Refractivity: 120.7493 cm^3
• Polarizability: 47.92642 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: 2.66
• LOG S: -4.53
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4