(3S,9aR)-8-(2-fluorobenzenesulfonyl)-2-methyl-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 690712
• 分子式: C18H24FN3O4S
• 平均质量: 397.4642632
• 单一同位素质量: 397.14715548
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](N(C2=O)C)CC(C)C)CC1)c1c(F)cccc1
• Canonical SMILES: CC(C[C@H]1C(=O)N2CCN(C[C@@H]2C(=O)N1C)S(=O)(=O)c1ccccc1F)C
• InChI: InChI=1S/C18H24FN3O4S/c1-12(2)10-14-18(24)22-9-8-21(11-15(22)17(23)20(14)3)27(25,26)16-7-5-4-6-13(16)19/h4-7,12,14-15H,8-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QAXREVSNBLGPOB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(2-fluorobenzenesulfonyl)-2-methyl-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(2-fluorobenzenesulfonyl)-2-methyl-3-(2-methylpropyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(2-fluorophenyl)sulfonyl]-3-isobutyl-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 16.987965
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.097897
• LogD (pH = 7.4): 1.097897
• Log P: 1.097897
• 摩尔折射率: 97.6009 cm^3
• 极化性: 38.455997 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -0.95
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2