8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 829058
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C14H17N3O4S/c18-13-9-7-17(4-3-16(9)2-1-15-13)14(19)12-11-10(8-22-12)20-5-6-21-11/h8-9H,1-7H2,(H,15,18)
• InChIKey: NKQUMTYBJQHFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.287976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5425769
• LogD (pH = 7.4): -0.52076626
• Log P: -0.52048016
• 摩尔折射率: 79.407 cm^3
• 极化性: 30.456375 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.05
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 1