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

• ChemBase编号: 663460
• 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)CC(C)C)CN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H24FN3O2/c1-12(2)8-15-18(24)22-7-6-21(11-16(22)17(23)20-15)10-13-4-3-5-14(19)9-13/h3-5,9,12,15-16H,6-8,10-11H2,1-2H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: HYAQQDFHDWBDEI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-8-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-8-(3-fluorobenzyl)-3-isobutyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.71999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84531766
• LogD (pH = 7.4): 1.7239729
• Log P: 1.7622349
• 摩尔折射率: 89.2956 cm^3
• 极化性: 34.591984 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: 3.17
• LOG S: -1.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3