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

• ChemBase ID: 354646
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c1-2-24-20(26)22(10-13-23(14-11-22)16-19-9-15-28-17-19)25(21(24)27)12-8-18-6-4-3-5-7-18/h3-7,9,15,17H,2,8,10-14,16H2,1H3
• InChIKey: VXQVPDYMFRESKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24927306
• LogD (pH = 7.4): 2.0000362
• Log P: 3.1269424
• Molar Refractivity: 112.165 cm^3
• Polarizability: 43.1548 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.42
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5