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

• ChemBase ID: 692853
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C27H29N5O2/c33-25-27(13-18-30(19-14-27)20-23-10-4-6-15-28-23)32(17-12-22-8-2-1-3-9-22)26(34)31(25)21-24-11-5-7-16-29-24/h1-11,15-16H,12-14,17-21H2
• InChIKey: CMNARZDTXYDKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5017714
• LogD (pH = 7.4): 2.1254847
• Log P: 2.4417644
• Molar Refractivity: 129.565 cm^3
• Polarizability: 50.45838 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -4.24
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7