8-[(3-ethoxy-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 350257
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OCC)ccc1)O)CC2)CCC(C)C)CC
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC
• InChI: InChI=1S/C23H35N3O4/c1-5-25-21(28)23(26(22(25)29)13-10-17(3)4)11-14-24(15-12-23)16-18-8-7-9-19(20(18)27)30-6-2/h7-9,17,27H,5-6,10-16H2,1-4H3
• InChIKey: JSUZUCFQOQWBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-ethoxy-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(3-ethoxy-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(3-ethoxy-2-hydroxybenzyl)-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.588399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34595492
• LogD (pH = 7.4): 1.2454677
• Log P: 2.242208
• Molar Refractivity: 117.3065 cm^3
• Polarizability: 45.407753 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: 3.0
• LOG S: -4.26
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4