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

• ChemBase编号: 351616
• 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)CC(C)C)CN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)9-16-19(24)22-8-7-21(12-17(22)18(23)20-16)11-14-5-4-6-15(10-14)25-3/h4-6,10,13,16-17H,7-9,11-12H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: HPBXMOGMSLNIPR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.163644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24924514
• LogD (pH = 7.4): 1.3848722
• Log P: 1.4618617
• 摩尔折射率: 95.5424 cm^3
• 极化性: 37.433044 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: 2.95
• LOG S: -0.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3