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

• ChemBase编号: 707340
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-3-13(2)16-18(24)22-10-9-21(11-15(22)17(23)20-16)19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3,(H,20,23)/t13-,15+,16-/m0/s1
• InChIKey: DDWYBSNEGXRVCN-IMJJTQAJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.08174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5436711
• LogD (pH = 7.4): 1.5435921
• Log P: 1.5436722
• 摩尔折射率: 94.897 cm^3
• 极化性: 37.164623 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -2.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4