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

• ChemBase编号: 863358
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)NCc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C17H22N4O4/c1-11(22)14-16(24)21-8-7-20(10-13(21)15(23)19-14)17(25)18-9-12-5-3-2-4-6-12/h2-6,11,13-14,22H,7-10H2,1H3,(H,18,25)(H,19,23)/t11-,13+,14+/m0/s1
• InChIKey: NHDQPUBVDVGFIF-IACUBPJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.711392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1478896
• LogD (pH = 7.4): -1.1480751
• Log P: -1.1478872
• 摩尔折射率: 89.2127 cm^3
• 极化性: 34.58683 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.06
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3