naphthalen-1-yl (9aR)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 347097
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C(=O)Oc1c3c(ccc1)cccc3)C2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N(CC2=O)C)Oc1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O4/c1-20-12-17(23)22-10-9-21(11-15(22)18(20)24)19(25)26-16-8-4-6-13-5-2-3-7-14(13)16/h2-8,15H,9-12H2,1H3/t15-/m1/s1
• InChIKey: WIWLOYZNECXQHL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: naphthalen-1-yl (9aR)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: naphthalen-1-yl (9aR)-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 1-naphthyl (9aR)-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 17.324436
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7894822
• LogD (pH = 7.4): 0.7894822
• Log P: 0.7894822
• 摩尔折射率: 93.3184 cm^3
• 极化性: 37.252518 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -0.82
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2