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

• ChemBase编号: 392130
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)C)C
• InChI: InChI=1S/C16H24N4O2S/c1-12(2)10-20-14(21)16(18(3)15(20)22)4-7-19(8-5-16)11-13-17-6-9-23-13/h6,9,12H,4-5,7-8,10-11H2,1-3H3
• InChIKey: ROAOMRQSWPEKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-methyl-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): -0.75205404
• LogD (pH = 7.4): 0.7392117
• Log P: 0.9528205
• 摩尔折射率: 89.2226 cm^3
• 极化性: 34.574883 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: 0.63
• LOG S: -1.77
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3