3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 488382
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H23N3O4/c1-23-13-4-3-12(11-14(13)24-2)5-10-20-15(21)17(19-16(20)22)6-8-18-9-7-17/h3-4,11,18H,5-10H2,1-2H3,(H,19,22)
• InChIKey: BVGBAKLBHJPFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.246985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8761663
• LogD (pH = 7.4): -2.1786551
• Log P: 0.056825943
• Molar Refractivity: 88.433 cm^3
• Polarizability: 34.46031 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.73
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5