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

• ChemBase编号: 619640
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(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)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-13-5-7-14(8-6-13)18(24)21-9-10-22-15(11-21)17(23)20-16(12(2)3)19(22)25/h5-8,12,15-16H,4,9-11H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: MRBCELIKACDLQZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.992651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5675024
• LogD (pH = 7.4): 1.5674055
• Log P: 1.5675037
• 摩尔折射率: 94.3725 cm^3
• 极化性: 36.16229 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -1.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1