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

• ChemBase编号: 747539
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-4-15-18(23)21-8-7-20(11-16(21)17(22)19-15)10-14-6-5-12(2)13(3)9-14/h5-6,9,15-16H,4,7-8,10-11H2,1-3H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: UFWXGBQODPFJNI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.402629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26821795
• LogD (pH = 7.4): 1.7236203
• Log P: 1.914788
• 摩尔折射率: 90.012 cm^3
• 极化性: 34.75536 Å^3
• 极化表面积: 52.65 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: 3.05
• LOG S: -0.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2