(3S,9aR)-8-[(3,4-dimethylphenyl)methyl]-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 550945
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12(2)17-19(24)22-8-7-21(11-16(22)18(23)20-17)10-15-6-5-13(3)14(4)9-15/h5-6,9,12,16-17H,7-8,10-11H2,1-4H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: QKPQRVRZSJVMBJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(3,4-dimethylphenyl)methyl]-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(3,4-dimethylphenyl)methyl]-3-isopropyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3,4-dimethylbenzyl)-3-isopropyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.4054165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6331909
• LogD (pH = 7.4): 2.0885947
• Log P: 2.2797608
• 摩尔折射率: 94.4836 cm^3
• 极化性: 36.596264 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -0.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2