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

• ChemBase编号: 357247
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-29-20-5-3-2-4-16(20)13-25-10-11-26-19(14-25)21(27)24-18(22(26)28)12-15-6-8-17(23)9-7-15/h2-9,18-19H,10-14H2,1H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: XBENYGFXUOXHEZ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.494339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.381514
• LogD (pH = 7.4): 2.4102721
• Log P: 2.4681225
• 摩尔折射率: 111.2926 cm^3
• 极化性: 43.372444 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -1.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4