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

• ChemBase编号: 545897
• 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)C)C)CN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C18H25N3O2/c1-12-5-6-15(13(2)9-12)10-20-7-8-21-16(11-20)18(23)19(4)14(3)17(21)22/h5-6,9,14,16H,7-8,10-11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: WRSDVOKCWRCXJS-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.641932
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22842614
• LogD (pH = 7.4): 1.3403578
• Log P: 1.6159416
• 摩尔折射率: 90.3847 cm^3
• 极化性: 34.755672 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.12
• LOG S: 0.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2