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

• ChemBase编号: 358711
• 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)COCc1ccccc1)CN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-30-18-9-5-8-17(12-18)22(28)25-10-11-26-20(13-25)21(27)24-19(23(26)29)15-31-14-16-6-3-2-4-7-16/h2-9,12,19-20H,10-11,13-15H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: TVSAVWQMYAATIF-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.885033
• LogD (pH = 7.4): 0.8847386
• Log P: 0.8850369
• 摩尔折射率: 113.1054 cm^3
• 极化性: 43.53515 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.05
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5