4-chlorophenyl (7R,9aR)-7-[(4-hydroxyphenyl)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 700578
• 分子式: C21H20ClN3O5
• 平均质量: 429.8536
• 单一同位素质量: 429.10914844
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClN3O5/c22-14-3-7-16(8-4-14)30-21(29)24-9-10-25-18(12-24)19(27)23-17(20(25)28)11-13-1-5-15(26)6-2-13/h1-8,17-18,26H,9-12H2,(H,23,27)/t17-,18-/m1/s1
• InChIKey: WONIEBBDYWYKNO-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.450251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1018515
• LogD (pH = 7.4): 2.098117
• Log P: 2.1018994
• 摩尔折射率: 107.8701 cm^3
• 极化性: 41.90457 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.09
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4