8-(3-aminopropanoyl)-2-(phenoxymethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 384645
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C12(N=C(NC1=O)COc1ccccc1)CCN(C(=O)CCN)CC2
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)N=C(NC2=O)COc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c18-9-6-15(22)21-10-7-17(8-11-21)16(23)19-14(20-17)12-24-13-4-2-1-3-5-13/h1-5H,6-12,18H2,(H,19,20,23)
• InChIKey: XOEZHRQDEYRHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-aminopropanoyl)-2-(phenoxymethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-(3-aminopropanoyl)-2-(phenoxymethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-(3-aminopropanoyl)-2-(phenoxymethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.5
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -1.66

JChem

• Molar Refractivity: 88.2098 cm^3
• Polarizability: 34.499672 Å^3
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.945172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7281163
• LogD (pH = 7.4): -2.5037076
• Log P: -0.7923793