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

• ChemBase ID: 583153
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CCCc1nc3c([nH]1)cccc3)CCNCC2
• InChI: InChI=1S/C17H21N5O2/c23-15-17(7-9-18-10-8-17)21-16(24)22(15)11-3-6-14-19-12-4-1-2-5-13(12)20-14/h1-2,4-5,18H,3,6-11H2,(H,19,20)(H,21,24)
• InChIKey: LAVOJDLTMZCSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.363446
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.201978
• LogD (pH = 7.4): -2.2711332
• Log P: 0.026337491
• Molar Refractivity: 88.4435 cm^3
• Polarizability: 35.543945 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -2.6
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4