4-methylphenyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 865673
• 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)Oc1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O5/c1-16-7-9-18(10-8-16)31-23(29)25-11-12-26-20(13-25)21(27)24-19(22(26)28)15-30-14-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: XVGYGJPCECXEKZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-methylphenyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-methylphenyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.648306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9792019
• LogD (pH = 7.4): 1.9789875
• Log P: 1.9792047
• 摩尔折射率: 112.4141 cm^3
• 极化性: 43.666573 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: 3.18
• LOG S: -3.38
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6