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

• ChemBase ID: 841939
• Molecular Formular: C24H26N4O2S
• Molecular Mass: 434.55384
• Monoisotopic Mass: 434.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H26N4O2S/c1-26-23(30)28(14-11-18-7-3-2-4-8-18)22(29)24(26)12-15-27(16-13-24)17-21-25-19-9-5-6-10-20(19)31-21/h2-10H,11-17H2,1H3
• InChIKey: BCNAMNZSCKNZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(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): 0.99332047
• LogD (pH = 7.4): 2.706828
• Log P: 3.2030847
• Molar Refractivity: 120.7083 cm^3
• Polarizability: 47.95971 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -4.61
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5