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

• ChemBase编号: 511804
• 分子式: C21H19Cl2N3O3
• 平均质量: 432.29986
• 单一同位素质量: 431.08034684
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)Cl)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H19Cl2N3O3/c22-14-7-5-13(6-8-14)11-17-21(29)26-10-9-25(12-18(26)19(27)24-17)20(28)15-3-1-2-4-16(15)23/h1-8,17-18H,9-12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: HMQBDDTVHOAIAP-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.742508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5864122
• LogD (pH = 7.4): 2.58469
• Log P: 2.5864341
• 摩尔折射率: 109.9633 cm^3
• 极化性: 42.276745 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.15
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3