(3S,9aR)-8-[(2-fluoro-5-methylphenyl)methyl]-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 848270
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C18H24FN3O2/c1-3-4-15-18(24)22-8-7-21(11-16(22)17(23)20-15)10-13-9-12(2)5-6-14(13)19/h5-6,9,15-16H,3-4,7-8,10-11H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: WEJJMLPVLXCRPJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(2-fluoro-5-methylphenyl)methyl]-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(2-fluoro-5-methylphenyl)methyl]-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(2-fluoro-5-methylbenzyl)-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.742567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1241014
• LogD (pH = 7.4): 1.9551334
• Log P: 1.9886372
• 摩尔折射率: 89.7882 cm^3
• 极化性: 34.51679 Å^3
• 极化表面积: 52.65 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: 3.27
• LOG S: -0.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2