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

• ChemBase ID: 730700
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1ncccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1ccccn1)CCNCC2
• InChI: InChI=1S/C14H18N4O2/c19-12-14(5-8-15-9-6-14)17-13(20)18(12)10-4-11-3-1-2-7-16-11/h1-3,7,15H,4-6,8-10H2,(H,17,20)
• InChIKey: ZLJWJMMZKIOLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.36944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7926078
• LogD (pH = 7.4): -3.0518024
• Log P: -0.76766235
• Molar Refractivity: 72.7719 cm^3
• Polarizability: 28.510668 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -1.26
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3