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

• ChemBase编号: 486794
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O3/c1-3-4-14-18(24)21-10-9-20(11-15(21)16(22)19-14)17(23)13-7-5-12(2)6-8-13/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: ICQISUIAZWXQHV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.035278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2025297
• LogD (pH = 7.4): 1.2024418
• Log P: 1.202531
• 摩尔折射率: 89.9009 cm^3
• 极化性: 34.327602 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: 2.02
• LOG S: -1.9
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1