(7S,9aR)-7-ethyl-N-(3-fluorophenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 523304
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O3/c1-2-12-15(23)21-7-6-20(9-13(21)14(22)19-12)16(24)18-11-5-3-4-10(17)8-11/h3-5,8,12-13H,2,6-7,9H2,1H3,(H,18,24)(H,19,22)/t12-,13+/m0/s1
• InChIKey: RHWBWQUSWKJNGF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-7-ethyl-N-(3-fluorophenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-7-ethyl-N-(3-fluorophenyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-7-ethyl-N-(3-fluorophenyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.34869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4407619
• LogD (pH = 7.4): 0.4403345
• Log P: 0.44076735
• 摩尔折射率: 84.9364 cm^3
• 极化性: 31.834759 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.47
• LOG S: -1.57
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1