6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 521265
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2)NCCc1ccccn1
• InChI: InChI=1S/C22H25N5OS/c28-21(24-10-6-17-3-1-2-9-23-17)18-14-22(18)7-11-27(12-8-22)15-16-4-5-19-20(13-16)26-29-25-19/h1-5,9,13,18H,6-8,10-12,14-15H2,(H,24,28)
• InChIKey: ZQNXVDJJDMVVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.516539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0966915
• LogD (pH = 7.4): 1.8875532
• Log P: 2.4967413
• 摩尔折射率: 114.0383 cm^3
• 极化性: 45.017273 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.75
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6