8-(1,3-benzothiazol-2-ylmethyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 573248
• Molecular Formular: C27H32N4O2S
• Molecular Mass: 476.63358
• Monoisotopic Mass: 476.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C27H32N4O2S/c1-20(2)18-30-25(32)27(31(26(30)33)15-12-21-8-4-3-5-9-21)13-16-29(17-14-27)19-24-28-22-10-6-7-11-23(22)34-24/h3-11,20H,12-19H2,1-2H3
• InChIKey: SHZGOXYHIKIZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-ylmethyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-ylmethyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzothiazol-2-ylmethyl)-3-isobutyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2587473
• LogD (pH = 7.4): 3.9662282
• Log P: 4.447388
• Molar Refractivity: 134.4525 cm^3
• Polarizability: 53.48847 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.32
• LOG S: -5.57
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6