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

• ChemBase编号: 488809
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)16-18(23)21-8-7-20(11-15(21)17(22)19-16)10-14-6-4-5-13(3)9-14/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: LDIIGZKMMLFNQZ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.49413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09956471
• LogD (pH = 7.4): 1.5676078
• Log P: 1.7663394
• 摩尔折射率: 89.4424 cm^3
• 极化性: 34.832508 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: 3.0
• LOG S: -0.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2