1-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 427082
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C1OCCCC1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H27N3O3S/c1-2-22-18(24)20-17(23)19(22)8-10-21(11-9-19)13-14-6-7-16(26-14)15-5-3-4-12-25-15/h6-7,15H,2-5,8-13H2,1H3,(H,20,23,24)
• InChIKey: AJPBYGHPKUBNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.472987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9428764
• LogD (pH = 7.4): 0.80515206
• Log P: 1.7954624
• Molar Refractivity: 100.8482 cm^3
• Polarizability: 39.091476 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.59
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4