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

• ChemBase ID: 669426
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccc(cc1)OC)CC(C)C)C
• InChI: InChI=1S/C23H35N3O4/c1-17(2)15-25-21(28)23(10-13-24(14-11-23)18(3)16-27)26(22(25)29)12-9-19-5-7-20(30-4)8-6-19/h5-8,17-18,27H,9-16H2,1-4H3
• InChIKey: YHQYSHCBOOMELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-hydroxypropan-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1-hydroxypropan-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2-hydroxy-1-methylethyl)-3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-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): -0.9778533
• LogD (pH = 7.4): 0.71357393
• Log P: 2.078324
• Molar Refractivity: 116.6165 cm^3
• Polarizability: 45.423668 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: 2.12
• LOG S: -2.87
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6