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

• ChemBase编号: 837058
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)OC(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-15-7-9-17(10-8-15)29-22(28)24-11-12-25-19(14-24)20(26)23-18(21(25)27)13-16-5-3-2-4-6-16/h2-10,18-19H,11-14H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: KBOBEDRWWKKRCD-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.939054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.31484
• LogD (pH = 7.4): 2.3147302
• Log P: 2.3148413
• 摩尔折射率: 106.1256 cm^3
• 极化性: 41.118515 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.95
• LOG S: -3.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4