2-[1-ethyl-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 611977
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CC(=O)N
• InChI: InChI=1S/C15H21N5O3S/c1-2-20-14(23)19(9-11(16)21)13(22)15(20)3-6-18(7-4-15)10-12-17-5-8-24-12/h5,8H,2-4,6-7,9-10H2,1H3,(H2,16,21)
• InChIKey: RZWHBMCNROQFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-ethyl-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[1-ethyl-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[1-ethyl-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.665403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9383988
• LogD (pH = 7.4): -1.4653848
• Log P: -1.2636341
• 摩尔折射率: 88.1338 cm^3
• 极化性: 34.028606 Å^3
• 极化表面积: 99.84 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -0.98
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4