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

• ChemBase编号: 555879
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C20H26N4O2S/c1-14(2)12-24-18(25)20(22(3)19(24)26)8-10-23(11-9-20)13-17-21-15-6-4-5-7-16(15)27-17/h4-7,14H,8-13H2,1-3H3
• InChIKey: XXKDTACTLWSDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-isobutyl-1-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): 0.22448933
• LogD (pH = 7.4): 1.9379971
• Log P: 2.4342537
• 摩尔折射率: 105.0849 cm^3
• 极化性: 42.049137 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: 2.22
• LOG S: -3.15
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3