naphthalen-1-yl (7S,9aR)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 662197
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C26H25N3O5/c1-33-19-11-9-17(10-12-19)15-21-25(31)29-14-13-28(16-22(29)24(30)27-21)26(32)34-23-8-4-6-18-5-2-3-7-20(18)23/h2-12,21-22H,13-16H2,1H3,(H,27,30)/t21-,22+/m0/s1
• InChIKey: OTFPBELHRUNZLF-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: naphthalen-1-yl (7S,9aR)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: naphthalen-1-yl (7S,9aR)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 1-naphthyl (7S,9aR)-7-(4-methoxybenzyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.869153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6332238
• LogD (pH = 7.4): 2.6330948
• Log P: 2.6332254
• 摩尔折射率: 123.9978 cm^3
• 极化性: 49.356937 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.18
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4