8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 571479
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CO)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O4/c1-17(16-25)22-12-9-21(10-13-22)19(26)23(20(27)24(21)14-15-28-2)11-8-18-6-4-3-5-7-18/h3-7,17,25H,8-16H2,1-2H3
• InChIKey: UKIZZWWGSUUQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2-hydroxy-1-methylethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-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): -2.1114602
• LogD (pH = 7.4): -0.4200326
• Log P: 0.94471675
• Molar Refractivity: 107.4526 cm^3
• Polarizability: 41.76413 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.75
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7