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

• ChemBase编号: 429119
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)NCc1ccccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3/c1-3-13(2)16-18(25)23-10-9-22(12-15(23)17(24)21-16)19(26)20-11-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3,(H,20,26)(H,21,24)/t13-,15+,16-/m0/s1
• InChIKey: LGHNLHYRRGPYEB-IMJJTQAJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.19921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81451076
• LogD (pH = 7.4): 0.8144505
• Log P: 0.8145116
• 摩尔折射率: 96.8468 cm^3
• 极化性: 37.597046 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.12
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3