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

• ChemBase ID: 817015
• Molecular Formular: C24H34N4O5
• Molecular Mass: 458.55056
• Monoisotopic Mass: 458.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)CC(=O)OC
• InChI: InChI=1S/C24H34N4O5/c1-32-16-15-28-23(31)27(18-21(29)33-2)22(30)24(28)9-13-25(14-10-24)17-19-5-7-20(8-6-19)26-11-3-4-12-26/h5-8H,3-4,9-18H2,1-2H3
• InChIKey: FXQVSLODXKVTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• Synonyms: methyl {1-(2-methoxyethyl)-2,4-dioxo-8-[4-(1-pyrrolidinyl)benzyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.047324
• LogD (pH = 7.4): -0.34925246
• Log P: 1.0673013
• Molar Refractivity: 124.8098 cm^3
• Polarizability: 47.871838 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.35
• LOG S: -3.0
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 7