8-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 453752
• Molecular Formular: C21H31N3O5
• Molecular Mass: 405.48794
• Monoisotopic Mass: 405.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCO)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CCO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O5/c1-28-15-3-10-24-20(27)23(16-17-4-6-18(29-2)7-5-17)19(26)21(24)8-11-22(12-9-21)13-14-25/h4-7,25H,3,8-16H2,1-2H3
• InChIKey: KBOKTYOMFZNIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2-hydroxyethyl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5932455
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7415428
• LogD (pH = 7.4): -0.99198586
• Log P: 0.141769
• Molar Refractivity: 109.6074 cm^3
• Polarizability: 42.460102 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -1.94
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 7