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

• ChemBase ID: 426810
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-16(15-28-4)23-13-10-21(11-14-23)19(25)22(2)20(26)24(21)12-9-17-5-7-18(27-3)8-6-17/h5-8,16H,9-15H2,1-4H3
• InChIKey: ZQZGMHNVGDCFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.95016825
• LogD (pH = 7.4): 0.5705903
• Log P: 2.316492
• Molar Refractivity: 113.7059 cm^3
• Polarizability: 44.17706 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -2.87
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5