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

• ChemBase编号: 355617
• 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)[C@H](CC)C)CN(C(=O)c1cc(cc(c1)Cl)Cl)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(Cl)cc(c1)Cl)C
• InChI: InChI=1S/C18H21Cl2N3O3/c1-3-10(2)15-18(26)23-5-4-22(9-14(23)16(24)21-15)17(25)11-6-12(19)8-13(20)7-11/h6-8,10,14-15H,3-5,9H2,1-2H3,(H,21,24)/t10-,14+,15-/m0/s1
• InChIKey: KHILJTXQHLKUST-VQISRLSMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.730702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.262149
• LogD (pH = 7.4): 2.2603796
• Log P: 2.2621717
• 摩尔折射率: 98.9409 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: -2.93
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2