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

• ChemBase编号: 325188
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C2)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H22ClN3O3/c1-24-18(13-15-5-3-2-4-6-15)22(29)26-12-11-25(14-19(26)21(24)28)20(27)16-7-9-17(23)10-8-16/h2-10,18-19H,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: KYYVFAFFQYCLNF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-benzyl-8-(4-chlorobenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-benzyl-8-(4-chlorobenzoyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-8-(4-chlorobenzoyl)-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): 2.2060654
• LogD (pH = 7.4): 2.2060657
• Log P: 2.2060657
• 摩尔折射率: 110.0552 cm^3
• 极化性: 42.18744 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: 3.41
• LOG S: -1.79
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3