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

• ChemBase ID: 355854
• Molecular Formular: C23H35N3O4S
• Molecular Mass: 449.6067
• Monoisotopic Mass: 449.23482762
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H35N3O4S/c1-18(17-31-4)24-13-10-23(11-14-24)21(27)25(15-16-29-2)22(28)26(23)12-9-19-5-7-20(30-3)8-6-19/h5-8,18H,9-17H2,1-4H3
• InChIKey: IEWGNLBPVDGSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9971437
• LogD (pH = 7.4): 0.52361494
• Log P: 2.2695167
• Molar Refractivity: 124.7494 cm^3
• Polarizability: 48.55927 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -2.76
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7