1-ethyl-8-(1-hydroxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 445391
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CC)Cc1ncccc1
• Canonical SMILES: OCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C18H26N4O3/c1-3-22-17(25)21(12-15-6-4-5-9-19-15)16(24)18(22)7-10-20(11-8-18)14(2)13-23/h4-6,9,14,23H,3,7-8,10-13H2,1-2H3
• InChIKey: NKSLNTYQYBKKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-(2-hydroxy-1-methylethyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1496234
• LogD (pH = 7.4): -1.4413315
• Log P: -0.076361515
• Molar Refractivity: 93.7236 cm^3
• Polarizability: 36.497074 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -2.08
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 4