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

• ChemBase编号: 524680
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O3/c1-10(2)14-16(24)22-7-6-21(9-13(22)15(23)20-14)17(25)19-12-5-3-4-11(18)8-12/h3-5,8,10,13-14H,6-7,9H2,1-2H3,(H,19,25)(H,20,23)/t13-,14-/m1/s1
• InChIKey: JGUUTJKPUJQPDL-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.37939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8057351
• LogD (pH = 7.4): 0.80533683
• Log P: 0.8057402
• 摩尔折射率: 89.408 cm^3
• 极化性: 33.65848 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: 1.87
• LOG S: -1.8
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1