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

• ChemBase编号: 742857
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C17H23N3O2/c1-11-4-5-14(12(2)8-11)9-19-6-7-20-15(10-19)16(21)18-13(3)17(20)22/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: RYEUAWMFZRFBDY-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4007015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40681556
• LogD (pH = 7.4): 1.1380402
• Log P: 1.3922656
• 摩尔折射率: 85.488 cm^3
• 极化性: 32.915375 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -0.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2