N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 825095
• 分子式: C13H18N6O3S
• 平均质量: 338.38542
• 单一同位素质量: 338.11610947
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](C2)NC(=O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C13H18N6O3S/c1-2-9-16-13(18-17-9)23-6-10(20)15-7-3-8-12(22)14-4-11(21)19(8)5-7/h7-8H,2-6H2,1H3,(H,14,22)(H,15,20)(H,16,17,18)/t7-,8-/m0/s1
• InChIKey: IIJPBZARRRLJFI-YUMQZZPRSA-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]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.245194
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1004399
• LogD (pH = 7.4): -1.155915
• Log P: -1.0996712
• 摩尔折射率: 84.2007 cm^3
• 极化性: 31.8478 Å^3
• 极化表面积: 120.08 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: 3
• Log P: -3.04
• LOG S: -0.38
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5