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

• ChemBase编号: 816833
• 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)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H25N3O5/c1-30-17-8-6-15(7-9-17)12-19-23(29)26-11-10-25(14-20(26)21(27)24-19)22(28)16-4-3-5-18(13-16)31-2/h3-9,13,19-20H,10-12,14H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: IPIUESQNIVCWCS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3-methoxybenzoyl)-3-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3-methoxybenzoyl)-3-[(4-methoxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3-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: 10.677584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0629997
• LogD (pH = 7.4): 1.0627993
• Log P: 1.0630023
• 摩尔折射率: 113.2801 cm^3
• 极化性: 43.522175 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: -1.61
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3