4-chlorophenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 591044
• 分子式: C19H24ClN3O4
• 平均质量: 393.86456
• 单一同位素质量: 393.14553394
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C(=O)Oc1ccc(Cl)cc1)C2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H24ClN3O4/c1-12(2)10-15-18(25)23-9-8-22(11-16(23)17(24)21(15)3)19(26)27-14-6-4-13(20)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ZHTXPUAAXUMFAU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorophenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-chlorophenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-chlorophenyl (7S,9aR)-7-isobutyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.296103
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2269244
• LogD (pH = 7.4): 2.2269244
• Log P: 2.2269244
• 摩尔折射率: 99.8405 cm^3
• 极化性: 39.058105 Å^3

Provided by Chembridge

• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.34