(3R,9aR)-8-(4-ethylbenzoyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 680119
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)CC(C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-14-5-7-15(8-6-14)19(25)22-9-10-23-17(12-22)18(24)21-16(20(23)26)11-13(2)3/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: HPKOCZIJVFNSMB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-(4-ethylbenzoyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-8-(4-ethylbenzoyl)-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-8-(4-ethylbenzoyl)-3-isobutyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.080596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9341176
• LogD (pH = 7.4): 1.9340384
• Log P: 1.9341186
• 摩尔折射率: 99.0505 cm^3
• 极化性: 37.998734 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.94
• LOG S: -2.78
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2