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

• ChemBase编号: 576624
• 分子式: C22H22ClN3O4
• 平均质量: 427.88078
• 单一同位素质量: 427.12988388
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O4/c23-17-9-5-4-8-16(17)21(28)25-10-11-26-19(12-25)20(27)24-18(22(26)29)14-30-13-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: DHLVWBYUVJQUMG-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.73
• 极化表面积: 78.95 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.097388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.646743
• LogD (pH = 7.4): 1.6459813
• Log P: 1.6467528
• 摩尔折射率: 111.447 cm^3
• 极化性: 42.91946 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5