8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 338960
• Molecular Formular: C25H31ClN4O4
• Molecular Mass: 486.99104
• Monoisotopic Mass: 486.20338317
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)Cl)O)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(Cl)ccc1O)CCCc1cccnc1
• InChI: InChI=1S/C25H31ClN4O4/c1-34-15-14-30-24(33)29(11-3-5-19-4-2-10-27-17-19)23(32)25(30)8-12-28(13-9-25)18-20-16-21(26)6-7-22(20)31/h2,4,6-7,10,16-17,31H,3,5,8-9,11-15,18H2,1H3
• InChIKey: NZHKLJDZJVIZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(5-chloro-2-hydroxybenzyl)-1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.37
• LOG S: -4.76
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 130.5839 cm^3
• Polarizability: 50.478706 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 7.70757
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48217988
• LogD (pH = 7.4): 1.2243139
• Log P: 1.5044473