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

• ChemBase ID: 645831
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-23-20(27)25(15-17-7-3-2-4-8-17)19(26)21(23)10-13-24(14-11-21)16-18-9-5-6-12-22-18/h2-9,12H,10-11,13-16H2,1H3
• InChIKey: SXSOZEIZRTWKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4008846
• LogD (pH = 7.4): 1.2251905
• Log P: 1.5648307
• Molar Refractivity: 102.8765 cm^3
• Polarizability: 39.919907 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.91
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4