N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 507455
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N(C1CC1)Cc1nccs1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C15H20N4O3S/c1-2-17-6-7-18(15(22)14(17)21)10-13(20)19(11-3-4-11)9-12-16-5-8-23-12/h5,8,11H,2-4,6-7,9-10H2,1H3
• InChIKey: HOSKKRMXSAOUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.353077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7574533
• LogD (pH = 7.4): -0.75726223
• Log P: -0.7572598
• 摩尔折射率: 84.5088 cm^3
• 极化性: 32.49987 Å^3
• 极化表面积: 73.82 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: -0.75
• LOG S: -2.32
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6