4-chlorophenyl (7S,9aR)-7-[(4-chlorophenyl)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 743788
• 分子式: C21H19Cl2N3O4
• 平均质量: 448.29926
• 单一同位素质量: 447.07526146
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C21H19Cl2N3O4/c22-14-3-1-13(2-4-14)11-17-20(28)26-10-9-25(12-18(26)19(27)24-17)21(29)30-16-7-5-15(23)6-8-16/h1-8,17-18H,9-12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: OEMASGPRWMSMNS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorophenyl (7S,9aR)-7-[(4-chlorophenyl)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-chlorophenyl (7S,9aR)-7-[(4-chlorophenyl)methyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-chlorophenyl (7S,9aR)-7-(4-chlorobenzyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.900841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.009494
• LogD (pH = 7.4): 3.008297
• Log P: 3.0095093
• 摩尔折射率: 110.694 cm^3
• 极化性: 43.17712 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -3.99
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4