1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 633619
• Molecular Formular: C26H29N5O3
• Molecular Mass: 459.54016
• Monoisotopic Mass: 459.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3nccnc3ccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc2c1nccn2)CC
• InChI: InChI=1S/C26H29N5O3/c1-3-31-25(33)30(17-19-6-4-8-21(16-19)34-2)24(32)26(31)10-14-29(15-11-26)18-20-7-5-9-22-23(20)28-13-12-27-22/h4-9,12-13,16H,3,10-11,14-15,17-18H2,1-2H3
• InChIKey: FVCKIPVTHZEKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-(3-methoxybenzyl)-8-(5-quinoxalinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Polarizability: 50.90414 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8340054
• LogD (pH = 7.4): 0.8555618
• Log P: 2.2260003
• Molar Refractivity: 128.1598 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 2.18
• LOG S: -3.33