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

• ChemBase编号: 586854
• 分子式: C22H22ClN3O4
• 平均质量: 427.88078
• 单一同位素质量: 427.12988388
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)Oc1ccc(Cl)cc1)C2
• Canonical SMILES: Clc1ccc(cc1)OC(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H22ClN3O4/c1-24-18(13-15-5-3-2-4-6-15)21(28)26-12-11-25(14-19(26)20(24)27)22(29)30-17-9-7-16(23)8-10-17/h2-10,18-19H,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: RMOZSOMFIDQSSR-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.28226
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6291406
• LogD (pH = 7.4): 2.6291406
• Log P: 2.6291406
• 摩尔折射率: 110.7859 cm^3
• 极化性: 43.090843 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.47
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4