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

• ChemBase编号: 668080
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H22N4O2S/c1-3-22-17(24)20(2)16(23)18(22)8-10-21(11-9-18)12-15-19-13-6-4-5-7-14(13)25-15/h4-7H,3,8-12H2,1-2H3
• InChIKey: LOWKRRYIBZIHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-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): -0.64188266
• LogD (pH = 7.4): 1.0655984
• Log P: 1.5467584
• 摩尔折射率: 96.0893 cm^3
• 极化性: 38.369343 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2