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

• ChemBase编号: 819480
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C20H24N4O2S/c1-22-19(26)24(11-7-16-5-3-2-4-6-16)18(25)20(22)8-12-23(13-9-20)15-17-21-10-14-27-17/h2-6,10,14H,7-9,11-13,15H2,1H3
• InChIKey: HTPFOZZRHXQJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(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): 0.01677709
• LogD (pH = 7.4): 1.5080428
• Log P: 1.7216516
• 摩尔折射率: 104.846 cm^3
• 极化性: 40.455685 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.24
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5