(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2-chlorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 731582
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1Cl)OCc1ccccc1
• InChI: InChI=1S/C23H24ClN3O4/c1-15(31-14-16-7-3-2-4-8-16)20-23(30)27-12-11-26(13-19(27)21(28)25-20)22(29)17-9-5-6-10-18(17)24/h2-10,15,19-20H,11-14H2,1H3,(H,25,28)/t15-,19-,20+/m1/s1
• InChIKey: BMMBOWDQXZCLDC-YSGRDPCXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2-chlorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2-chlorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2-chlorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.124883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0633187
• LogD (pH = 7.4): 2.0626037
• Log P: 2.0633278
• 摩尔折射率: 115.8658 cm^3
• 极化性: 44.75237 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5