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

• ChemBase编号: 698486
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)10-15-18(24)22-9-8-21(11-16(22)17(23)20-15)19(25)26-14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: FHTPSGZKUIROSH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.912624
• LogD (pH = 7.4): 1.912536
• Log P: 1.9126252
• 摩尔折射率: 95.1802 cm^3
• 极化性: 37.072605 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: 2.99
• LOG S: -2.48
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3