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

• ChemBase ID: 518683
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H26N4O3S/c1-26-23(30)28(15-17-7-9-18(31-2)10-8-17)22(29)24(26)11-13-27(14-12-24)16-21-25-19-5-3-4-6-20(19)32-21/h3-10H,11-16H2,1-2H3
• InChIKey: OGRSHIRDUQLVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5469881
• LogD (pH = 7.4): 2.260496
• Log P: 2.7567523
• Molar Refractivity: 122.4165 cm^3
• Polarizability: 48.633575 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.45
• LOG S: -3.77
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4