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

• ChemBase编号: 712890
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(CC2)CCc1ccccc1
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCc1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)12-16-19(24)22-11-10-21(13-17(22)18(23)20-16)9-8-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,23)/t16-,17-/m1/s1
• InChIKey: QPTRLVYMMRQKQI-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.046797425
• LogD (pH = 7.4): 1.6241816
• Log P: 1.9081942
• 摩尔折射率: 93.8342 cm^3
• 极化性: 36.67666 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -1.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4