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

• ChemBase编号: 522664
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O4/c1-13-5-7-14(8-6-13)27-19(26)22-10-11-23-16(12-22)17(24)21-15(18(23)25)4-2-3-9-20/h5-8,15-16H,2-4,9-12,20H2,1H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: ISPDDVSJKVSPDY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.145307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4970942
• LogD (pH = 7.4): -2.069329
• Log P: 0.22305757
• 摩尔折射率: 98.8188 cm^3
• 极化性: 38.60207 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.21
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6