3-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 504663
• Molecular Formular: C16H18FN5O2
• Molecular Mass: 331.3448232
• Monoisotopic Mass: 331.14445306
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H18FN5O2/c17-10-1-2-11-12(9-10)20-13(19-11)3-8-22-14(23)16(21-15(22)24)4-6-18-7-5-16/h1-2,9,18H,3-8H2,(H,19,20)(H,21,24)
• InChIKey: IOROYCRHESRUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827609
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3766713
• LogD (pH = 7.4): -2.4171636
• Log P: -0.32265317
• Molar Refractivity: 83.9049 cm^3
• Polarizability: 33.39852 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.6
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3