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

• ChemBase编号: 368813
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CO)C)CN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: OC[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O4/c1-18-15(11-21)17(23)20-7-6-19(10-14(20)16(18)22)9-12-4-3-5-13(8-12)24-2/h3-5,8,14-15,21H,6-7,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: DOCNGEGKDXLLFG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8852605
• LogD (pH = 7.4): -0.7028862
• Log P: -0.61548233
• 摩尔折射率: 88.3092 cm^3
• 极化性: 34.402634 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: 1.88
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3