8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 379569
• Molecular Formular: C26H29N5O3S
• Molecular Mass: 491.60516
• Monoisotopic Mass: 491.19911081
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(nsn3)cc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)nsn2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H29N5O3S/c1-34-13-12-30-25(33)31(21-15-19-4-2-3-5-20(19)16-21)24(32)26(30)8-10-29(11-9-26)17-18-6-7-22-23(14-18)28-35-27-22/h2-7,14,21H,8-13,15-17H2,1H3
• InChIKey: XOQJBOZQGPWXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.77773774
• LogD (pH = 7.4): 2.5340145
• Log P: 3.1860015
• Molar Refractivity: 134.8163 cm^3
• Polarizability: 52.616295 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: 2.83
• LOG S: -4.22
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5