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

• ChemBase编号: 332877
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-11(2)15-17(23)21-7-6-20(10-14(21)16(22)19-15)9-12-4-3-5-13(18)8-12/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: PFZXHKUGWVTYMG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.612707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0645416
• LogD (pH = 7.4): 1.8291255
• Log P: 1.8569627
• 摩尔折射率: 89.206 cm^3
• 极化性: 34.952118 Å^3
• 极化表面积: 52.65 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: 3.22
• LOG S: -0.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2