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

• ChemBase编号: 431024
• 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)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N3O3/c1-2-3-13-17(25)22-5-4-21(9-14(22)15(23)20-13)16(24)10-6-11(18)8-12(19)7-10/h6-8,13-14H,2-5,9H2,1H3,(H,20,23)/t13-,14+/m0/s1
• InChIKey: DPZRKGRNPIUFLZ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9744883
• LogD (pH = 7.4): 0.97252935
• Log P: 0.9745134
• 摩尔折射率: 85.2925 cm^3
• 极化性: 32.08437 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: 1.9
• LOG S: -1.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1