8-(1,3-benzothiazol-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 533597
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CCN(C)C
• InChI: InChI=1S/C21H29N5O2S/c1-4-26-20(28)25(14-13-23(2)3)19(27)21(26)9-11-24(12-10-21)15-18-22-16-7-5-6-8-17(16)29-18/h5-8H,4,9-15H2,1-3H3
• InChIKey: ILZCKWXSOQWTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5170424
• LogD (pH = 7.4): -0.062344253
• Log P: 1.565403
• 摩尔折射率: 114.1084 cm^3
• 极化性: 45.417454 Å^3
• 极化表面积: 59.99 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: 0
• Log P: 1.9
• LOG S: -1.71
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4