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

• ChemBase编号: 742400
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c22-17-8-6-16(7-9-17)13-24-10-11-25-19(14-24)20(26)23-18(21(25)27)12-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,23,26)/t18-,19-/m1/s1
• InChIKey: BQUMFQMKSMJWJP-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6142435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8648785
• LogD (pH = 7.4): 2.6002004
• Log P: 2.625794
• 摩尔折射率: 104.8294 cm^3
• 极化性: 40.844116 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: 3.71
• LOG S: -1.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4