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

• ChemBase编号: 646002
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H22ClN3O4/c1-3-11(2)15-17(24)22-9-8-21(10-14(22)16(23)20-15)18(25)26-13-6-4-12(19)5-7-13/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,20,23)/t11-,14+,15-/m0/s1
• InChIKey: YFOCFRSAJYJTJE-GLQYFDAESA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorophenyl (7S,9aR)-7-[(2S)-butan-2-yl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-chlorophenyl (7S,9aR)-7-[(2S)-butan-2-yl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-chlorophenyl (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: 10.595379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0811992
• LogD (pH = 7.4): 2.080957
• Log P: 2.0812023
• 摩尔折射率: 94.8668 cm^3
• 极化性: 37.229572 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: 3.34
• LOG S: -2.81
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3