8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 407452
• Molecular Formular: C24H27N5O3S
• Molecular Mass: 465.56788
• Monoisotopic Mass: 465.18346075
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(nsn3)cc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)nsn2)CC
• InChI: InChI=1S/C24H27N5O3S/c1-3-29-23(31)28(16-17-5-4-6-19(13-17)32-2)22(30)24(29)9-11-27(12-10-24)15-18-7-8-20-21(14-18)26-33-25-20/h4-8,13-14H,3,9-12,15-16H2,1-2H3
• InChIKey: WJJQEXADACKXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6355321
• LogD (pH = 7.4): 2.391809
• Log P: 3.043797
• Molar Refractivity: 127.2498 cm^3
• Polarizability: 49.646667 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.88
• LOG S: -3.5
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4