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

• ChemBase ID: 571039
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H21N3O3/c1-22-13-4-2-3-12(11-13)5-10-19-14(20)16(18-15(19)21)6-8-17-9-7-16/h2-4,11,17H,5-10H2,1H3,(H,18,21)
• InChIKey: HIJIXMTXCHLOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.51742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7185092
• LogD (pH = 7.4): -2.0211377
• Log P: 0.31753168
• Molar Refractivity: 81.9698 cm^3
• Polarizability: 31.921875 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.67
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4