methyl 4-{[3-(carbamoylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate

• ChemBase ID: 594535
• Molecular Formular: C26H30N4O5
• Molecular Mass: 478.5402
• Monoisotopic Mass: 478.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C26H30N4O5/c1-35-23(32)21-9-7-20(8-10-21)17-28-15-12-26(13-16-28)24(33)29(18-22(27)31)25(34)30(26)14-11-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3,(H2,27,31)
• InChIKey: ZOZJTMYZNKOEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(carbamoylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-(carbamoylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• Synonyms: methyl 4-{[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.745413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1133518
• LogD (pH = 7.4): 0.6533062
• Log P: 1.6642101
• Molar Refractivity: 130.2427 cm^3
• Polarizability: 50.157494 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.49
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 8