methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase ID: 483945
• Molecular Formular: C26H31N3O6
• Molecular Mass: 481.54084
• Monoisotopic Mass: 481.22128573
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1)CC(=O)OC
• InChI: InChI=1S/C26H31N3O6/c1-33-16-15-29-25(32)28(19-23(30)34-2)24(31)26(29)11-13-27(14-12-26)18-20-7-6-10-22(17-20)35-21-8-4-3-5-9-21/h3-10,17H,11-16,18-19H2,1-2H3
• InChIKey: IHSBWHMMTKJTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• Synonyms: methyl [1-(2-methoxyethyl)-2,4-dioxo-8-(3-phenoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7413481
• LogD (pH = 7.4): 1.0232275
• Log P: 2.0537472
• Molar Refractivity: 129.081 cm^3
• Polarizability: 50.40757 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.65
• LOG S: -3.28
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 8