(3R,9aR)-3-(hydroxymethyl)-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 716926
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)SC
• InChI: InChI=1S/C16H21N3O3S/c1-23-12-4-2-3-11(7-12)8-18-5-6-19-14(9-18)15(21)17-13(10-20)16(19)22/h2-4,7,13-14,20H,5-6,8-10H2,1H3,(H,17,21)/t13-,14-/m1/s1
• InChIKey: JCYFBKSNAHCYJW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-(hydroxymethyl)-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-(hydroxymethyl)-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-(hydroxymethyl)-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.682112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2102302
• LogD (pH = 7.4): -0.1212491
• Log P: -0.053270016
• 摩尔折射率: 89.7082 cm^3
• 极化性: 34.911964 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: 0.1
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3