N-(2-methyl-1,3-benzothiazol-5-yl)-6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 458920
• 分子式: C22H23N5O2S2
• 平均质量: 453.58032
• 单一同位素质量: 453.129317
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(C(=O)CSc1ncccn1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1ncccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C22H23N5O2S2/c1-14-25-17-11-15(3-4-18(17)31-14)26-20(29)16-12-22(16)5-9-27(10-6-22)19(28)13-30-21-23-7-2-8-24-21/h2-4,7-8,11,16H,5-6,9-10,12-13H2,1H3,(H,26,29)
• InChIKey: QYKUNVJGSHQXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(2-pyrimidinylthio)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0565655
• LogD (pH = 7.4): 2.0578246
• Log P: 2.057841
• 摩尔折射率: 122.6671 cm^3
• 极化性: 47.636337 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.85
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5