6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 428824
• 分子式: C23H24ClN3O2S
• 平均质量: 441.97356
• 单一同位素质量: 441.1277757
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc(Cl)ccc1O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C23H24ClN3O2S/c1-14-25-19-11-17(3-5-21(19)30-14)26-22(29)18-12-23(18)6-8-27(9-7-23)13-15-10-16(24)2-4-20(15)28/h2-5,10-11,18,28H,6-9,12-13H2,1H3,(H,26,29)
• InChIKey: FVSQBZJNHCRBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(5-chloro-2-hydroxybenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.699717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2792251
• LogD (pH = 7.4): 2.9016647
• Log P: 3.176191
• 摩尔折射率: 120.7785 cm^3
• 极化性: 47.26977 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 4.76
• LOG S: -5.58
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4