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

• ChemBase编号: 375507
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(Cc1c(Cl)cccc1)CC2)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O3/c1-10(21)14-16(23)20-7-6-19(9-13(20)15(22)18-14)8-11-4-2-3-5-12(11)17/h2-5,10,13-14,21H,6-9H2,1H3,(H,18,22)/t10-,13+,14+/m0/s1
• InChIKey: YUOZGSCPOLDTJY-ZLKJLUDKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-[(2-chlorophenyl)methyl]-3-[(1S)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-8-[(2-chlorophenyl)methyl]-3-[(1S)-1-hydroxyethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-8-(2-chlorobenzyl)-3-[(1S)-1-hydroxyethyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.173238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4320037
• LogD (pH = 7.4): 0.31238896
• Log P: 0.33913255
• 摩尔折射率: 86.1729 cm^3
• 极化性: 33.774967 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: 0.26
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3