3-(1-benzofuran-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 541350
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1oc2c(c1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cc3c(o1)cccc3)CCNCC2
• InChI: InChI=1S/C16H17N3O3/c20-14-16(5-7-17-8-6-16)18-15(21)19(14)10-12-9-11-3-1-2-4-13(11)22-12/h1-4,9,17H,5-8,10H2,(H,18,21)
• InChIKey: LVDXCCLGIIHXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(1-benzofuran-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(1-benzofuran-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.32636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7703648
• LogD (pH = 7.4): -2.0728967
• Log P: 0.19659244
• Molar Refractivity: 79.4702 cm^3
• Polarizability: 31.922045 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -2.78
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 2