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

• ChemBase编号: 649045
• 分子式: C22H21Cl2N3O3
• 平均质量: 446.32644
• 单一同位素质量: 445.09599691
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)c1cc(cc(c1)Cl)Cl)C2
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H21Cl2N3O3/c1-25-18(9-14-5-3-2-4-6-14)22(30)27-8-7-26(13-19(27)21(25)29)20(28)15-10-16(23)12-17(24)11-15/h2-6,10-12,18-19H,7-9,13H2,1H3/t18-,19+/m0/s1
• InChIKey: ZDHOIUPUGWJZQV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.349716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.81011
• LogD (pH = 7.4): 2.8101103
• Log P: 2.8101103
• 摩尔折射率: 114.86 cm^3
• 极化性: 44.10052 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 4.15
• LOG S: -2.56
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3