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

• ChemBase编号: 592916
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(nsn3)cc1)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C18H23N5O2S/c1-12(2)23-16(24)18(21(3)17(23)25)6-8-22(9-7-18)11-13-4-5-14-15(10-13)20-26-19-14/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: WDXUOXDLLLDRSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5307945
• LogD (pH = 7.4): 1.2278554
• Log P: 1.8935701
• 摩尔折射率: 100.5928 cm^3
• 极化性: 39.386345 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.51
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2