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

• ChemBase编号: 446463
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C19H22N4O2S/c1-21-18(25)23(13-15-5-3-2-4-6-15)17(24)19(21)7-10-22(11-8-19)14-16-20-9-12-26-16/h2-6,9,12H,7-8,10-11,13-14H2,1H3
• InChIKey: JHSLPJKWBIBNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-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): -0.271884
• LogD (pH = 7.4): 1.2193817
• Log P: 1.4329904
• 摩尔折射率: 100.091 cm^3
• 极化性: 38.616856 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: 0.94
• LOG S: -2.63
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4