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

• ChemBase编号: 522723
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClN3O3/c22-16-8-6-15(7-9-16)20(27)24-10-11-25-18(13-24)19(26)23-17(21(25)28)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,23,26)/t17-,18-/m1/s1
• InChIKey: KSTOBCISRDOTQP-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.353972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9823841
• LogD (pH = 7.4): 1.981962
• Log P: 1.9823896
• 摩尔折射率: 105.1585 cm^3
• 极化性: 40.35275 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3