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

• ChemBase编号: 323915
• 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)C(C)C)CN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N3O3/c1-9(2)14-17(25)22-4-3-21(8-13(22)15(23)20-14)16(24)10-5-11(18)7-12(19)6-10/h5-7,9,13-14H,3-4,8H2,1-2H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: YHBIRUQMNNBJNF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8948903
• LogD (pH = 7.4): 0.8927612
• Log P: 0.89491755
• 摩尔折射率: 85.1631 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.58
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1