8-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 339466
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1c(sc(c1C)C)n1cccc1
• InChI: InChI=1S/C18H20N4O3S/c1-11-12(2)26-18(20-5-3-4-6-20)15(11)17(25)21-7-8-22-13(10-21)16(24)19-9-14(22)23/h3-6,13H,7-10H2,1-2H3,(H,19,24)
• InChIKey: BPYASMPTFGJMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carbonyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]carbonyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.408348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2204925
• LogD (pH = 7.4): 1.2204553
• Log P: 1.220493
• 摩尔折射率: 107.3564 cm^3
• 极化性: 36.60212 Å^3
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2