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

• ChemBase编号: 565951
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O5/c1-12(24)17-19(26)23-10-9-22(11-15(23)18(25)21-17)20(27)28-16-8-4-6-13-5-2-3-7-14(13)16/h2-8,12,15,17,24H,9-11H2,1H3,(H,21,25)/t12-,15-,17+/m1/s1
• InChIKey: OQOIJHRDQUDOHC-VMGRFDJRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.579806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5042322
• LogD (pH = 7.4): 0.5039812
• Log P: 0.50423545
• 摩尔折射率: 98.8781 cm^3
• 极化性: 39.72955 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: 1.57
• LOG S: -1.82
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3