(3S,9aR)-8-(3,5-dichlorobenzoyl)-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 538348
• 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(cc1)O)CN(C(=O)c1cc(cc(c1)Cl)Cl)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C21H19Cl2N3O4/c22-14-8-13(9-15(23)10-14)20(29)25-5-6-26-18(11-25)19(28)24-17(21(26)30)7-12-1-3-16(27)4-2-12/h1-4,8-10,17-18,27H,5-7,11H2,(H,24,28)/t17-,18+/m0/s1
• InChIKey: FJAHHZLCHHWJAP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3,5-dichlorobenzoyl)-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3,5-dichlorobenzoyl)-3-[(4-hydroxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3,5-dichlorobenzoyl)-3-(4-hydroxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.27
• 极化表面积: 89.95 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.254368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2827964
• LogD (pH = 7.4): 2.277147
• Log P: 2.2828689
• 摩尔折射率: 111.9442 cm^3
• 极化性: 42.921066 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3