methyl 1-methyl-5-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1H-pyrrole-2-carboxylate

• ChemBase编号: 483525
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C14H20N4O5S/c1-16-10(14(20)23-2)3-4-12(16)24(21,22)18-8-7-17-6-5-15-13(19)11(17)9-18/h3-4,11H,5-9H2,1-2H3,(H,15,19)
• InChIKey: WCHAZBVCOSNIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-5-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 1-methyl-5-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-ylsulfonyl}pyrrole-2-carboxylate
• 别名: methyl 1-methyl-5-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.207131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8838493
• LogD (pH = 7.4): -0.8748905
• Log P: -0.87477434
• 摩尔折射率: 85.4508 cm^3
• 极化性: 33.84388 Å^3
• 极化表面积: 100.95 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.12
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3