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

• ChemBase ID: 353289
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H24N4O2S/c1-25-22(29)27(15-17-7-3-2-4-8-17)21(28)23(25)11-13-26(14-12-23)16-20-24-18-9-5-6-10-19(18)30-20/h2-10H,11-16H2,1H3
• InChIKey: PHESYHZICABMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7046594
• LogD (pH = 7.4): 2.418167
• Log P: 2.9144235
• Molar Refractivity: 115.9533 cm^3
• Polarizability: 46.11524 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.0
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4