1-(2-methoxyethyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 669892
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CSC)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O3S/c1-18(17-29-3)23-13-10-22(11-14-23)20(26)24(21(27)25(22)15-16-28-2)12-9-19-7-5-4-6-8-19/h4-8,18H,9-17H2,1-3H3
• InChIKey: DCLBVHFBQMMUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(2-methoxyethyl)-8-[1-methyl-2-(methylthio)ethyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.83947206
• LogD (pH = 7.4): 0.6812871
• Log P: 2.427188
• Molar Refractivity: 118.2862 cm^3
• Polarizability: 46.033913 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -3.6
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7