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

• ChemBase编号: 615255
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H28N4O2S/c1-2-28-23(30)25(29(24(28)31)15-12-19-8-4-3-5-9-19)13-16-27(17-14-25)18-22-26-20-10-6-7-11-21(20)32-22/h3-11H,2,12-18H2,1H3
• InChIKey: HTIGGEIFQQHHPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3712521
• LogD (pH = 7.4): 3.078733
• Log P: 3.5598927
• 摩尔折射率: 125.4569 cm^3
• 极化性: 49.802353 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.76
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5