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

• ChemBase ID: 490952
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1nc3c([nH]1)cccc3)CCNCC2
• InChI: InChI=1S/C16H19N5O2/c22-14-16(6-8-17-9-7-16)20-15(23)21(14)10-5-13-18-11-3-1-2-4-12(11)19-13/h1-4,17H,5-10H2,(H,18,19)(H,20,23)
• InChIKey: BLRMSYFASZCSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.380453
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4795492
• LogD (pH = 7.4): -2.559558
• Log P: -0.25455454
• Molar Refractivity: 83.6885 cm^3
• Polarizability: 33.70365 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: 0.95
• LOG S: -2.3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3