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

• ChemBase编号: 636868
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1OC
• InChI: InChI=1S/C23H25N3O5/c1-30-16-9-7-15(8-10-16)13-18-23(29)26-12-11-25(14-19(26)21(27)24-18)22(28)17-5-3-4-6-20(17)31-2/h3-10,18-19H,11-14H2,1-2H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: AJDIKZFOEWQBMB-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0630003
• LogD (pH = 7.4): 1.0628486
• Log P: 1.0630023
• 摩尔折射率: 113.2801 cm^3
• 极化性: 43.524208 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.7
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3