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

• ChemBase编号: 504244
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)11-21-8-9-22-17(12-21)18(23)20-16(19(22)24)10-14-4-6-15(25-3)7-5-14/h4-7,13,16-17H,8-12H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: DJUBMVBHDABDIF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-isobutyl-3-(4-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.258767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9517376
• LogD (pH = 7.4): 0.79170156
• Log P: 1.3839079
• 摩尔折射率: 95.6194 cm^3
• 极化性: 37.434875 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -0.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3