N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 322049
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(c(nc(s1)C)CC)C(=O)N[C@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: CCc1nc(sc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C14H18N4O3S/c1-3-9-12(22-7(2)16-9)14(21)17-8-4-10-13(20)15-5-11(19)18(10)6-8/h8,10H,3-6H2,1-2H3,(H,15,20)(H,17,21)/t8-,10-/m0/s1
• InChIKey: CMHMIOCYKGUVPH-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.586542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2045754
• LogD (pH = 7.4): -1.2047434
• Log P: -1.2044921
• 摩尔折射率: 79.5313 cm^3
• 极化性: 30.336676 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.27
• LOG S: -0.92
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3