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

• ChemBase ID: 669108
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c2OCOc2ccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cccc3c1OCO3)CCNCC2
• InChI: InChI=1S/C15H17N3O4/c19-13-15(4-6-16-7-5-15)17-14(20)18(13)8-10-2-1-3-11-12(10)22-9-21-11/h1-3,16H,4-9H2,(H,17,20)
• InChIKey: DAAJFBVLOPZIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.122602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2262373
• LogD (pH = 7.4): -2.528585
• Log P: -0.36699376
• Molar Refractivity: 76.5185 cm^3
• Polarizability: 30.076122 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -2.31
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2