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

• ChemBase编号: 445186
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)c1c(c(F)ccc1)F)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C17H19F2N3O3/c1-2-4-12-17(25)22-8-7-21(9-13(22)15(23)20-12)16(24)10-5-3-6-11(18)14(10)19/h3,5-6,12-13H,2,4,7-9H2,1H3,(H,20,23)/t12-,13+/m0/s1
• InChIKey: YTMIDXJLMQIORG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.700621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97448915
• LogD (pH = 7.4): 0.9725931
• Log P: 0.9745134
• 摩尔折射率: 85.2925 cm^3
• 极化性: 32.083717 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: 1.83
• LOG S: -1.62
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1