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

• ChemBase编号: 465288
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(nsn3)cc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H25N5O2S/c1-26-22(30)28(12-9-17-5-3-2-4-6-17)21(29)23(26)10-13-27(14-11-23)16-18-7-8-19-20(15-18)25-31-24-19/h2-8,15H,9-14,16H2,1H3
• InChIKey: FFYXBQDXTGIUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.76
• LOG S: -4.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.7089568
• LogD (pH = 7.4): 2.4676068
• Log P: 3.1333215
• 摩尔折射率: 120.793 cm^3
• 极化性: 47.1255 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0