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

• ChemBase编号: 710276
• 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)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C23H24ClN3O4/c1-15(31-14-16-6-3-2-4-7-16)20-23(30)27-11-10-26(13-19(27)21(28)25-20)22(29)17-8-5-9-18(24)12-17/h2-9,12,15,19-20H,10-11,13-14H2,1H3,(H,25,28)/t15-,19-,20+/m1/s1
• InChIKey: RYRAPFCXGVVYIM-YSGRDPCXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.118978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0633185
• LogD (pH = 7.4): 2.0625937
• Log P: 2.0633278
• 摩尔折射率: 115.8658 cm^3
• 极化性: 44.736305 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: -3.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5