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

• ChemBase编号: 532659
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)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)OC
• InChI: InChI=1S/C24H27N3O4/c1-3-16-4-8-18(9-5-16)23(29)26-12-13-27-21(15-26)22(28)25-20(24(27)30)14-17-6-10-19(31-2)11-7-17/h4-11,20-21H,3,12-15H2,1-2H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: AFPJAJYRHZBECM-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.848696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1786618
• LogD (pH = 7.4): 2.1785266
• Log P: 2.1786637
• 摩尔折射率: 116.4591 cm^3
• 极化性: 44.58316 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.62
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3