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

• ChemBase编号: 357643
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1cc(ccc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)Cl)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C22H22ClN3O3/c1-14-3-2-4-16(11-14)21(28)25-9-10-26-19(13-25)20(27)24-18(22(26)29)12-15-5-7-17(23)8-6-15/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: ZKBVEWVCVWKLDF-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.428774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4958062
• LogD (pH = 7.4): 2.495451
• Log P: 2.495811
• 摩尔折射率: 110.1997 cm^3
• 极化性: 42.106632 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: 3.09
• LOG S: -3.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3