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

• ChemBase编号: 644894
• 分子式: C22H22ClN3O4
• 平均质量: 427.88078
• 单一同位素质量: 427.12988388
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)OC(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O4/c1-14-2-8-17(9-3-14)30-22(29)25-10-11-26-19(13-25)20(27)24-18(21(26)28)12-15-4-6-16(23)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: ZZACYSPSWDNWDW-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.274565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9188795
• LogD (pH = 7.4): 2.9183729
• Log P: 2.918886
• 摩尔折射率: 110.9304 cm^3
• 极化性: 43.01827 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.8
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4