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

• ChemBase编号: 663191
• 分子式: C16H19FN4O4
• 平均质量: 350.3448632
• 单一同位素质量: 350.13903333
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O4/c1-9(22)13-15(24)21-6-5-20(8-12(21)14(23)19-13)16(25)18-11-4-2-3-10(17)7-11/h2-4,7,9,12-13,22H,5-6,8H2,1H3,(H,18,25)(H,19,23)/t9-,12+,13+/m0/s1
• InChIKey: KSKUOJJKFCZFAN-ZWKOPEQDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.953119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.71210355
• LogD (pH = 7.4): -0.7131651
• Log P: -0.71209
• 摩尔折射率: 86.3749 cm^3
• 极化性: 32.518646 Å^3
• 极化表面积: 101.98 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: 4
• 质子供体: 3
• Log P: 0.3
• LOG S: -1.23
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2