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

• ChemBase编号: 856743
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-2-15-3-7-17(8-4-15)22(29)26-11-12-27-20(14-26)21(28)25-19(23(27)30)13-16-5-9-18(24)10-6-16/h3-10,19-20H,2,11-14H2,1H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: WTMJLDJJFBNWLP-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.308857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9403734
• LogD (pH = 7.4): 2.9399052
• Log P: 2.9403796
• 摩尔折射率: 114.8007 cm^3
• 极化性: 43.941097 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: 3.62
• LOG S: -3.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3