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

• ChemBase编号: 523654
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O4/c1-14(2)12-17-21(27)25-11-10-24(13-18(25)20(26)23-17)22(28)29-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18H,10-13H2,1-2H3,(H,23,26)/t17-,18+/m0/s1
• InChIKey: VHQDFTZWTSKPFP-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.086138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3886795
• LogD (pH = 7.4): 2.3886013
• Log P: 2.3886805
• 摩尔折射率: 106.5892 cm^3
• 极化性: 42.770535 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: 3.66
• LOG S: -3.25
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3