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

• ChemBase ID: 833420
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O3/c1-30-13-12-27-21(29)26(17-19-5-3-9-24-15-19)20(28)22(27)6-10-25(11-7-22)16-18-4-2-8-23-14-18/h2-5,8-9,14-15H,6-7,10-13,16-17H2,1H3
• InChIKey: JXPGLEJIMMCVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.480331
• LogD (pH = 7.4): -0.63509
• Log P: 0.21871081
• Molar Refractivity: 112.2853 cm^3
• Polarizability: 43.410454 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.17
• LOG S: -1.3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6