methyl 2-{8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase ID: 465403
• Molecular Formular: C25H34N4O5
• Molecular Mass: 470.56126
• Monoisotopic Mass: 470.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)CC(=O)OC
• InChI: InChI=1S/C25H34N4O5/c1-18(8-9-19-16-26-21-7-5-4-6-20(19)21)27-12-10-25(11-13-27)23(31)28(17-22(30)34-3)24(32)29(25)14-15-33-2/h4-7,16,18,26H,8-15,17H2,1-3H3
• InChIKey: DQBORDZVTWYQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC Traditional name: methyl 2-{8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• Synonyms: methyl [8-[3-(1H-indol-3-yl)-1-methylpropyl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.304565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6129341
• LogD (pH = 7.4): -0.43462694
• Log P: 1.8020267
• Molar Refractivity: 127.7015 cm^3
• Polarizability: 50.709526 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.36
• LOG S: -4.24
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 8