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

• ChemBase ID: 505613
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-28-22-11-7-6-10-21(22)27-23(28)19-29-14-12-26(13-15-29)24(32)30(16-17-34-2)25(33)31(26)18-20-8-4-3-5-9-20/h3-11H,12-19H2,1-2H3
• InChIKey: VAZFWZFPBNDTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyethyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyethyl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-(2-methoxyethyl)-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): 0.27981412
• LogD (pH = 7.4): 1.9010729
• Log P: 2.2371564
• Molar Refractivity: 129.7333 cm^3
• Polarizability: 51.272038 Å^3
• Polar Surface Area: 70.91 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: 2.26
• LOG S: -3.53
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 6