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

• ChemBase ID: 569652
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O3/c1-29-23-12-7-6-11-22(23)28-24(29)20-30-16-13-27(14-17-30)25(33)31(19-21-9-4-3-5-10-21)26(34)32(27)15-8-18-35-2/h3-7,9-12H,8,13-20H2,1-2H3
• InChIKey: NSKRVJOLMQATLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(3-methoxypropyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-1-(3-methoxypropyl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-1-(3-methoxypropyl)-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): 0.35397297
• LogD (pH = 7.4): 1.9689255
• Log P: 2.297116
• Molar Refractivity: 134.5987 cm^3
• Polarizability: 53.114563 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.4
• LOG S: -4.08
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7