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

• ChemBase ID: 388537
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C15H18ClN3O2/c16-12-3-1-11(2-4-12)5-10-19-13(20)15(18-14(19)21)6-8-17-9-7-15/h1-4,17H,5-10H2,(H,18,21)
• InChIKey: FBJCXULVLWIRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.984202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9567393
• LogD (pH = 7.4): -1.258834
• Log P: 0.8511614
• Molar Refractivity: 80.3114 cm^3
• Polarizability: 31.283897 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.28
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3