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

• ChemBase编号: 849622
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C16H18FN3O4/c1-9-2-3-10(6-11(9)17)15(23)19-4-5-20-13(7-19)14(22)18-12(8-21)16(20)24/h2-3,6,12-13,21H,4-5,7-8H2,1H3,(H,18,22)/t12-,13-/m1/s1
• InChIKey: MPOVTZHXMSUORJ-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.812159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.668787
• LogD (pH = 7.4): -0.67025447
• Log P: -0.66876817
• 摩尔折射率: 82.536 cm^3
• 极化性: 31.092388 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -0.96
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2