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

• ChemBase编号: 826438
• 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(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-11(2)15-17(23)21-8-7-20(10-14(21)16(22)19-15)9-12-3-5-13(18)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: OQCNFSDKRNJJAI-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.612708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.096047
• LogD (pH = 7.4): 1.8313657
• Log P: 1.8569627
• 摩尔折射率: 89.206 cm^3
• 极化性: 34.951523 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: -0.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2