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

• ChemBase ID: 695003
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-26-13-7-12-25(20-26)21-30-18-15-29(16-19-30)27(34)31(22-24-10-5-2-6-11-24)28(35)32(29)17-14-23-8-3-1-4-9-23/h1-13,20,33H,14-19,21-22H2
• InChIKey: WRZVDFVPMRCTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.761196
• LogD (pH = 7.4): 3.5298457
• Log P: 4.1986437
• Molar Refractivity: 136.9041 cm^3
• Polarizability: 52.865074 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -5.53
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7