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

• ChemBase编号: 845620
• 分子式: C18H21Cl2N3O3
• 平均质量: 398.28364
• 单一同位素质量: 397.09599691
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1cc(cc(c1)Cl)Cl)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(Cl)cc(c1)Cl)C
• InChI: InChI=1S/C18H21Cl2N3O3/c1-10(2)5-14-18(26)23-4-3-22(9-15(23)16(24)21-14)17(25)11-6-12(19)8-13(20)7-11/h6-8,10,14-15H,3-5,9H2,1-2H3,(H,21,24)/t14-,15-/m1/s1
• InChIKey: WSPYOXHHRUOESP-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1841972
• LogD (pH = 7.4): 2.1825686
• Log P: 2.184218
• 摩尔折射率: 99.0179 cm^3
• 极化性: 38.24736 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 3.44
• LOG S: -2.86
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2