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

• ChemBase编号: 510377
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C2)C(=O)c1ccc(cc1)F
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN3O3/c1-12(2)10-15-19(26)23-9-8-22(11-16(23)18(25)21(15)3)17(24)13-4-6-14(20)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ITZDMSDDPOWHSB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.365412
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3425065
• LogD (pH = 7.4): 1.3425066
• Log P: 1.3425066
• 摩尔折射率: 94.5214 cm^3
• 极化性: 35.95731 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -1.61
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2