8-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 502681
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H28N4O2S/c1-2-29-25(32)30(20-15-18-7-3-4-8-19(18)16-20)24(31)26(29)11-13-28(14-12-26)17-23-27-21-9-5-6-10-22(21)33-23/h3-10,20H,2,11-17H2,1H3
• InChIKey: YGROIVYOOBGSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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): 1.4709074
• LogD (pH = 7.4): 3.1783884
• Log P: 3.6595483
• 摩尔折射率: 128.4367 cm^3
• 极化性: 50.911617 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 3.19
• LOG S: -5.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3