naphthalen-1-yl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 602835
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O5/c23-11-14-18(25)22-9-8-21(10-15(22)17(24)20-14)19(26)27-16-7-3-5-12-4-1-2-6-13(12)16/h1-7,14-15,23H,8-11H2,(H,20,24)/t14-,15-/m1/s1
• InChIKey: BBEXVKDPOWUAJD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: naphthalen-1-yl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: naphthalen-1-yl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 1-naphthyl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.549394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.087656975
• LogD (pH = 7.4): 0.08738774
• Log P: 0.08766041
• 摩尔折射率: 94.4593 cm^3
• 极化性: 37.89392 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.54
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3