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

• ChemBase ID: 522026
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)C
• InChI: InChI=1S/C20H27N3O3S/c1-21-19(25)23(13-15-3-5-17(26-2)6-4-15)18(24)20(21)8-10-22(11-9-20)16-7-12-27-14-16/h3-6,16H,7-14H2,1-2H3
• InChIKey: BBOHFJSXKGKFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(4-methoxybenzyl)-1-methyl-8-(tetrahydro-3-thienyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8012309
• LogD (pH = 7.4): -0.26802513
• Log P: 1.4556798
• Molar Refractivity: 107.1479 cm^3
• Polarizability: 41.612568 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -3.1
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3