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

• ChemBase编号: 342196
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C23H27N3O2S/c1-3-17-5-6-18(28-17)14-26-10-8-23(9-11-26)13-19(23)22(27)25-16-4-7-21-20(12-16)24-15(2)29-21/h4-7,12,19H,3,8-11,13-14H2,1-2H3,(H,25,27)
• InChIKey: MXIYQQCPAQAKSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.501915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8226885
• LogD (pH = 7.4): 2.591652
• Log P: 3.5910165
• 摩尔折射率: 116.0574 cm^3
• 极化性: 45.27827 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.47
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4