3-[3-(4-methoxyphenyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 682245
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H23N3O3/c1-23-14-6-4-13(5-7-14)3-2-12-20-15(21)17(19-16(20)22)8-10-18-11-9-17/h4-7,18H,2-3,8-12H2,1H3,(H,19,22)
• InChIKey: ISOCTUNCGBGKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2739387
• LogD (pH = 7.4): -1.576548
• Log P: 0.74797285
• Molar Refractivity: 86.5708 cm^3
• Polarizability: 33.758854 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.14
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5