methyl 1-ethoxy-8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 723518
• Molecular Formular: C22H28N4O5S
• Molecular Mass: 460.54652
• Monoisotopic Mass: 460.17804102
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CSc1nc3c([nH]1)ccc(c3)C)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CSc1nc2c([nH]1)ccc(c2)C)C(=O)OC
• InChI: InChI=1S/C22H28N4O5S/c1-4-31-26-18(27)12-15(20(29)30-3)22(26)7-9-25(10-8-22)19(28)13-32-21-23-16-6-5-14(2)11-17(16)24-21/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: ZYAHWEPVLXSYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethoxy-8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-ethoxy-8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-ethoxy-8-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.663235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2780199
• LogD (pH = 7.4): 1.3284836
• Log P: 1.3293805
• Molar Refractivity: 119.5507 cm^3
• Polarizability: 47.709126 Å^3
• Polar Surface Area: 104.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.74
• LOG S: -4.9
• Polar Surface Area: 104.83 Å^2
• Rotatable Bonds: 7