5-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 677033
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: C1(C2(C1)CCN(Cc1cc3c(nsn3)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H29N5OS/c31-24(30-14-12-29(13-15-30)20-4-2-1-3-5-20)21-17-25(21)8-10-28(11-9-25)18-19-6-7-22-23(16-19)27-32-26-22/h1-7,16,21H,8-15,17-18H2
• InChIKey: LXBBQKNQNFLVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 5-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 5-({1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}methyl)-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.273672
• LogD (pH = 7.4): 3.0247223
• Log P: 3.6333718
• 摩尔折射率: 128.8507 cm^3
• 极化性: 50.015327 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4