8-[(3-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 842984
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1ccccn1
• InChI: InChI=1S/C24H30N4O4/c1-32-15-5-12-28-23(31)27(18-20-7-2-3-11-25-20)22(30)24(28)9-13-26(14-10-24)17-19-6-4-8-21(29)16-19/h2-4,6-8,11,16,29H,5,9-10,12-15,17-18H2,1H3
• InChIKey: YFJMGEGNDXJECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453721
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3922391
• LogD (pH = 7.4): 0.3932754
• Log P: 1.0622876
• Molar Refractivity: 120.7663 cm^3
• Polarizability: 46.75434 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -3.55
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 7