ethyl 4-[6-(2,1,3-benzothiadiazol-5-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 553436
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: C1(C2(C1)CCN(Cc1cc3c(nsn3)cc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H29N5O3S/c1-2-30-21(29)27-11-9-26(10-12-27)20(28)17-14-22(17)5-7-25(8-6-22)15-16-3-4-18-19(13-16)24-31-23-18/h3-4,13,17H,2,5-12,14-15H2,1H3
• InChIKey: ZVOLUDXNKCZSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(2,1,3-benzothiadiazol-5-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(2,1,3-benzothiadiazol-5-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(2,1,3-benzothiadiazol-5-ylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41080844
• LogD (pH = 7.4): 1.3366418
• Log P: 1.9452451
• 摩尔折射率: 118.9956 cm^3
• 极化性: 46.724194 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.8
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3