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

• ChemBase ID: 550103
• Molecular Formular: C26H30N4O2S
• Molecular Mass: 462.607
• Monoisotopic Mass: 462.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C26H30N4O2S/c1-19(2)30-24(31)26(29(25(30)32)15-12-20-8-4-3-5-9-20)13-16-28(17-14-26)18-23-27-21-10-6-7-11-22(21)33-23/h3-11,19H,12-18H2,1-2H3
• InChIKey: GYUKBKLRMJPFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-ylmethyl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-ylmethyl)-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzothiazol-2-ylmethyl)-3-isopropyl-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): 1.7878271
• LogD (pH = 7.4): 3.4953082
• Log P: 3.9764678
• Molar Refractivity: 129.8757 cm^3
• Polarizability: 51.64528 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -5.81
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5