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

• ChemBase编号: 372736
• 分子式: C19H23Cl2N3O3
• 平均质量: 412.31022
• 单一同位素质量: 411.11164697
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C(=O)c1cc(cc(c1)Cl)Cl)C2
• Canonical SMILES: CC(C[C@H]1C(=O)N2CCN(C[C@@H]2C(=O)N1C)C(=O)c1cc(Cl)cc(c1)Cl)C
• InChI: InChI=1S/C19H23Cl2N3O3/c1-11(2)6-15-19(27)24-5-4-23(10-16(24)18(26)22(15)3)17(25)12-7-13(20)9-14(21)8-12/h7-9,11,15-16H,4-6,10H2,1-3H3/t15-,16+/m0/s1
• InChIKey: FJOZSGRYDXGEJW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.365412
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.407894
• LogD (pH = 7.4): 2.4078941
• Log P: 2.4078941
• 摩尔折射率: 103.9146 cm^3
• 极化性: 40.073822 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: 4.04
• LOG S: -2.78
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2