4-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 350895
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3N(CC2)CCNC3=O)c(cc1)C)N
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O4S/c1-10-2-3-11(24(16,22)23)8-12(10)15(21)19-7-6-18-5-4-17-14(20)13(18)9-19/h2-3,8,13H,4-7,9H2,1H3,(H,17,20)(H2,16,22,23)
• InChIKey: JVHKAADOJSLKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-3-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}benzenesulfonamide
• 别名: 4-methyl-3-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.188214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8758661
• LogD (pH = 7.4): -0.82831866
• Log P: -0.8270419
• 摩尔折射率: 88.7588 cm^3
• 极化性: 34.47054 Å^3
• 极化表面积: 112.81 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.99
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 2