1-benzyl-8-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 831178
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)O)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O4/c1-31-15-14-26-22(29)24(27(23(26)30)18-19-6-3-2-4-7-19)10-12-25(13-11-24)17-20-8-5-9-21(28)16-20/h2-9,16,28H,10-15,17-18H2,1H3
• InChIKey: UATQPPKERROQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455009
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3119648
• LogD (pH = 7.4): 1.4565068
• Log P: 2.136171
• Molar Refractivity: 118.58 cm^3
• Polarizability: 45.802204 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.5
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6