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

• ChemBase编号: 753143
• 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)c1ccc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H19Cl2N3O3/c22-15-5-1-13(2-6-15)11-17-21(29)26-10-9-25(12-18(26)19(27)24-17)20(28)14-3-7-16(23)8-4-14/h1-8,17-18H,9-12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: HCLHKZYRXWTSSM-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.735256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5864117
• LogD (pH = 7.4): 2.5846608
• Log P: 2.5864341
• 摩尔折射率: 109.9633 cm^3
• 极化性: 42.263298 Å^3
• 极化表面积: 69.72 Å^2