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

• ChemBase编号: 506659
• 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)[C@H](CC)C)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O4/c1-3-14(2)19-21(27)25-12-11-24(13-17(25)20(26)23-19)22(28)29-18-10-6-8-15-7-4-5-9-16(15)18/h4-10,14,17,19H,3,11-13H2,1-2H3,(H,23,26)/t14-,17+,19-/m0/s1
• InChIKey: ABBHDFAGKGRWRI-YJLNNSPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.05002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.466633
• LogD (pH = 7.4): 2.4665482
• Log P: 2.4666343
• 摩尔折射率: 106.5122 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: -2.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3