3-[1-(3-methoxyphenoxy)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 639652
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)C(COc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCC(N1C(=O)NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C17H23N3O4/c1-12(11-24-14-5-3-4-13(10-14)23-2)20-15(21)17(19-16(20)22)6-8-18-9-7-17/h3-5,10,12,18H,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: JDTJDICIPHDZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methoxyphenoxy)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[1-(3-methoxyphenoxy)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(3-methoxyphenoxy)-1-methylethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.22908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6710036
• LogD (pH = 7.4): -1.9734815
• Log P: 0.2536804
• Molar Refractivity: 87.5732 cm^3
• Polarizability: 34.461422 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: 1.42
• LOG S: -2.84
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5