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

• ChemBase编号: 589166
• 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)C(C)C)CN(Cc1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C18H24FN3O2/c1-11(2)16-18(24)22-7-6-21(10-15(22)17(23)20-16)9-13-5-4-12(3)14(19)8-13/h4-5,8,11,15-16H,6-7,9-10H2,1-3H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: TYZLBMXORLMGQW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.577861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9758875
• LogD (pH = 7.4): 1.8691202
• Log P: 1.9090414
• 摩尔折射率: 89.6588 cm^3
• 极化性: 34.51861 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: 3.15
• LOG S: -0.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2