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

• ChemBase ID: 620280
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCc1ccccc1)C(C)C
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)C(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)24-19(26)21(10-13-22(14-11-21)17(3)15-25)23(20(24)27)12-9-18-7-5-4-6-8-18/h4-8,16-17,25H,9-15H2,1-3H3
• InChIKey: JRTRVFKOCOMHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-hydroxypropan-2-yl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1-hydroxypropan-2-yl)-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2-hydroxy-1-methylethyl)-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2911022
• LogD (pH = 7.4): 0.40032512
• Log P: 1.7650752
• Molar Refractivity: 105.5765 cm^3
• Polarizability: 41.05884 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.96
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5