1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 329937
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(n1C)cccc2)CC
• InChI: InChI=1S/C26H31N5O3/c1-4-31-25(33)30(17-19-8-7-9-20(16-19)34-3)24(32)26(31)12-14-29(15-13-26)18-23-27-21-10-5-6-11-22(21)28(23)2/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: YMLRAFARYPGGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-(3-methoxybenzyl)-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5401253
• LogD (pH = 7.4): 2.155078
• Log P: 2.4832685
• Molar Refractivity: 129.9016 cm^3
• Polarizability: 51.254894 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.48
• LOG S: -3.96
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4