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

• ChemBase编号: 775572
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(CC2)CCc1ccccc1
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c26-21-20-16-24(12-11-17-7-3-1-4-8-17)13-14-25(20)22(27)19(23-21)15-18-9-5-2-6-10-18/h1,3-4,7-8,18-20H,2,5-6,9-16H2,(H,23,26)/t19-,20+/m0/s1
• InChIKey: YDJNDLLGBOSZIR-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.550666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9167774
• LogD (pH = 7.4): 2.4941647
• Log P: 2.7781742
• 摩尔折射率: 105.835 cm^3
• 极化性: 41.47309 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: 4.48
• LOG S: -1.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5