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

• ChemBase编号: 692181
• 分子式: C15H17FN4O4
• 平均质量: 336.3182832
• 单一同位素质量: 336.12338326
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C15H17FN4O4/c16-9-2-1-3-10(6-9)17-15(24)19-4-5-20-12(7-19)13(22)18-11(8-21)14(20)23/h1-3,6,11-12,21H,4-5,7-8H2,(H,17,24)(H,18,22)/t11-,12+/m0/s1
• InChIKey: ZJVPFGZERATUDG-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.904721
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1286802
• LogD (pH = 7.4): -1.1298666
• Log P: -1.128665
• 摩尔折射率: 81.9561 cm^3
• 极化性: 30.701818 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: -0.01
• LOG S: -1.11
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2