1-ethyl-8-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 366531
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)O)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1O)OC)CCCc1cccnc1
• InChI: InChI=1S/C25H32N4O4/c1-3-29-24(32)28(14-6-8-19-7-5-13-26-17-19)23(31)25(29)11-15-27(16-12-25)18-20-9-4-10-21(33-2)22(20)30/h4-5,7,9-10,13,17,30H,3,6,8,11-12,14-16,18H2,1-2H3
• InChIKey: OLUXAPVMGCYVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-(2-hydroxy-3-methoxybenzyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.597234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1675287
• LogD (pH = 7.4): 0.51423395
• Log P: 1.5193061
• Molar Refractivity: 125.9474 cm^3
• Polarizability: 48.5793 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: 1.47
• LOG S: -4.14
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 6