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

• ChemBase编号: 657913
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O5/c1-29-16-9-7-15(8-10-16)13-18-21(27)25-12-11-24(14-19(25)20(26)23-18)22(28)30-17-5-3-2-4-6-17/h2-10,18-19H,11-14H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: JIGZMNASDOGFSN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.798281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6437467
• LogD (pH = 7.4): 1.643595
• Log P: 1.6437488
• 摩尔折射率: 107.5476 cm^3
• 极化性: 41.894516 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: 2.37
• LOG S: -2.38
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4