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

• ChemBase ID: 736207
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CC(=O)OC
• InChI: InChI=1S/C22H28N4O5/c1-30-12-11-26-21(29)25(15-19(27)31-2)20(28)22(26)7-9-24(10-8-22)14-17-13-16-5-3-4-6-18(16)23-17/h3-6,13,23H,7-12,14-15H2,1-2H3
• InChIKey: GXDBLISUPHLYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.23555
• LogD (pH = 7.4): -0.47265607
• Log P: 0.572223
• Molar Refractivity: 113.8042 cm^3
• Polarizability: 45.2691 Å^3
• Polar Surface Area: 95.18 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: 1.54
• LOG S: -3.52
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 6