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

• ChemBase ID: 678108
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCc1cnccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCCc1cccnc1)CCNCC2
• InChI: InChI=1S/C15H20N4O2/c20-13-15(5-8-16-9-6-15)18-14(21)19(13)10-2-4-12-3-1-7-17-11-12/h1,3,7,11,16H,2,4-6,8-10H2,(H,18,21)
• InChIKey: CELZFIHIWGVEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4263918
• LogD (pH = 7.4): -2.6378498
• Log P: -0.3291583
• Molar Refractivity: 77.9507 cm^3
• Polarizability: 30.34608 Å^3
• Polar Surface Area: 74.33 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: 0.49
• LOG S: -0.42
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4