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

• ChemBase编号: 400738
• 分子式: C25H22ClN3O4
• 平均质量: 463.91288
• 单一同位素质量: 463.12988388
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C25H22ClN3O4/c26-18-10-8-16(9-11-18)14-20-24(31)29-13-12-28(15-21(29)23(30)27-20)25(32)33-22-7-3-5-17-4-1-2-6-19(17)22/h1-11,20-21H,12-15H2,(H,27,30)/t20-,21+/m0/s1
• InChIKey: QYAYPPYRZLRVGI-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.35404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.394936
• LogD (pH = 7.4): 3.3945138
• Log P: 3.3949413
• 摩尔折射率: 122.3394 cm^3
• 极化性: 48.70678 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: 4.34
• LOG S: -4.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4