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

• ChemBase编号: 643178
• 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)CCC)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C19H25N3O3/c1-3-5-15-19(25)22-11-10-21(12-16(22)17(23)20-15)18(24)14-8-6-13(4-2)7-9-14/h6-9,15-16H,3-5,10-12H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: IHFSEKZOZLMQKU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.028936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6470983
• LogD (pH = 7.4): 1.6470091
• Log P: 1.6470996
• 摩尔折射率: 94.5019 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -1.96
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1