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

• ChemBase ID: 700218
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)C)C
• InChI: InChI=1S/C16H27N3O2S/c1-12(2)19-14(20)16(17(3)15(19)21)6-8-18(9-7-16)13-4-10-22-11-5-13/h12-13H,4-11H2,1-3H3
• InChIKey: HZHBBORPFQYRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-isopropyl-1-methyl-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isopropyl-1-methyl-8-(tetrahydro-2H-thiopyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.536587
• LogD (pH = 7.4): -1.3572463
• Log P: 0.8781282
• Molar Refractivity: 89.9509 cm^3
• Polarizability: 35.029068 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.3
• LOG S: -2.71
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1