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

• ChemBase编号: 828266
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O3/c1-9-14(21)19-7-6-18(8-12(19)13(20)17-9)15(22)10-2-4-11(16)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,17,20)/t9-,12-/m1/s1
• InChIKey: UASALEKKVQVMAE-BXKDBHETSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.241961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13528666
• LogD (pH = 7.4): -0.1358328
• Log P: -0.1352796
• 摩尔折射率: 75.9511 cm^3
• 极化性: 28.656675 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.78
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1