(3S,9aR)-8-(3,5-difluorobenzoyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 484068
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C18H21F2N3O3/c1-10(2)5-14-18(26)23-4-3-22(9-15(23)16(24)21-14)17(25)11-6-12(19)8-13(20)7-11/h6-8,10,14-15H,3-5,9H2,1-2H3,(H,21,24)/t14-,15+/m0/s1
• InChIKey: MYYXCKKWHKZYSW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-isobutyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.763449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2615114
• LogD (pH = 7.4): 1.2598702
• Log P: 1.2615325
• 摩尔折射率: 89.8411 cm^3
• 极化性: 33.90106 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.3
• LOG S: -2.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2