1-(2-phenylethyl)-3-(propan-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 530962
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-17(2)26-20(27)22(9-13-24(14-10-22)16-19-23-11-15-29-19)25(21(26)28)12-8-18-6-4-3-5-7-18/h3-7,11,15,17H,8-10,12-14,16H2,1-2H3
• InChIKey: NCTOEGAVPWPUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(propan-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-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): 0.82027006
• LogD (pH = 7.4): 2.293284
• Log P: 2.4950347
• 摩尔折射率: 114.0134 cm^3
• 极化性: 44.131413 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: 2.11
• LOG S: -4.06
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5